Publications by tag

DFT

Defect-assisted reversible phase transition in mono- and few-layer ReS₂ Permalink

G. Zograf, A. B. Yankovich, B. Küçüköz, A. V. Agrawal, A. Y. Polyakov, J. Ciers, F. Eriksson, Å. Haglund, P. Erhart, T. J. Antosiewicz, E. Olsson, and T. O. Shegai
npj 2D Materials and Applications 9, 3 (2025)

Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators Permalink

J. Fojt, P. Erhart, and C. Schäfer
Nano Letters 24, 11913 (2024)

Direct, indirect, and self-trapped excitons in Cs₂AgBiBr₆ Permalink

M. Baskurt, P. Erhart, and J. Wiktor
The Journal of Physical Chemistry Letters 15, 8549 (2024)

Tailoring hot-carrier distributions of plasmonic nanostructures through surface alloying Permalink

J. Fojt, T. P. Rossi, P. V. Kumar, and P. Erhart
ACS Nano 18, 6398 (2024)

GPAW: open Python package for electronic-structure calculations Permalink

J. J. Mortensen, A. H. Larsen, M. Kuisma, A. V. Ivanov, A. Taghizadeh, A. Peterson, A. Haldar, A. O. Dohn, C. Schäfer, E. Ö. Jónsson, E. D. Hermes, F. A. Nilsson, G. Kastlunger, G. Levi, H. Jónsson, H. Häkkinen, J. Fojt, J. Kangsabanik, J. Sødequist, J. Lehtomäki, J. Heske, J. Enkovaara, K. T. Winther, M. Dulak, M. M. Melander, M. Ovesen, M. Louhivuori, M. Walter, M. Gjerding, O. Lopez-Acevedo, P. Erhart, R. Warmbier, R. Würdemann, S. Kaappa, S. Latini, T. M. Boland, T. Bligaard, T. Skovhus, T. Susi, T. Maxson, T. P. Rossi, X. Chen, Y. L. A. Schmerwitz, J. Schiøtz, T. Olsen, K. W. Jacobsen, and K. S. Thygesen
Journal of Chemical Physics 160, 092503 (2024)

The moiré potential in twisted transition metal dichalcogenide bilayers Permalink

C. Linderälv, J. Hagel, S. Brem, E. Malic, and P. Erhart
arXiv:2205.15616 (2022)

Hot-carrier transfer across a nanoparticle-molecule junction: The importance of orbital hybridization and level alignment Permalink

J. Fojt, T. P. Rossi, M. Kuisma, and P. Erhart
Nano Letters 22, 8786 (2022)

High-throughput characterization of transition metal dichalcogenide alloys: Thermodynamic stability and electronic band alignment Permalink

C. Linderälv, J. M. Rahm, and P. Erhart
Chemistry of Materials 34, 9364 (2022)

Self-consistent calculations of charge self-trapping energies: A comparative study of polaron formation and migration in PbTiO₃ Permalink

E. Ghorbani, L. Villa, P. Erhart, A. Klein, and K. Albe
Physical Review Materials 6, 30984 (2022)

Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen Permalink

P. Ekborg-Tanner, J. M. Rahm, V. Rosendal, M. Bancerek, T. P. Rossi, T. J. Antosiewicz, and P. Erhart
ACS Applied Nano Materials 5, 10225 (2022)

Quantitative predictions of thermodynamic hysteresis: Temperature-dependent character of the phase transition in Pd–H Permalink

J. M. Rahm, J. Löfgren, and P. Erhart
Acta Materialia 227, 117697 (2022)

Strategic optimization of the electronic transport properties of pseudo-ternary clathrates Permalink

J. Brorsson, A. E. C. Palmqvist, and P. Erhart
Advanced Electronic Materials 8, 202100756 (2021)

Storing energy with molecular photoisomers Permalink

Z. Wang, P. Erhart, T. Li, Z. Zhang, D. Sampedro, Z. Hu, H. A. Wegner, O. Brummel, J. Libuda, M. B. Nielsen, and K. Moth-Poulsen
Joule 5, 3116 (2021)

Investigating the Chemical Ordering in Quaternary Clathrate Ba₈Al_xGa_16-xGe₃₀ Permalink

Y. Zhang, J. Brorsson, T. Kamiyama, T. Saito, P. Erhart, and A. E. C. Palmqvist
Inorganic Chemistry 60, 16977 (2021)

Exciton landscape in van der Waals heterostructures Permalink

J. Hagel, S. Brem, C. Linderälv, P. Erhart, and E. Malic
Physical Review Research 3, 18063 (2021)

First-principles study of order-disorder transitions in pseudo-binary clathrates Permalink

J. Brorsson, A. E. C. Palmqvist, and P. Erhart
Journal of Physical Chemistry C 125, 22817 (2021)

Vitrification of octonary perylene mixtures with ultralow fragility Permalink

S. Hultmark, A. Cravcenco, K. Kushwaha, S. Mallick, P. Erhart, K. Börjesson, and C. Müller
Science Advances 7, eabi4659 (2021)

Hydrogen-driven Surface Segregation in Pd-alloys from Atomic Scale Simulations Permalink

P. Ekborg-Tanner and P. Erhart
Journal of Physical Chemistry C 125, 17248 (2021)

Order–Disorder Transition in Inorganic Clathrates Controls Electrical Transport Properties Permalink

J. Brorsson, Y. Zhang, A. E. C. Palmqvist, and P. Erhart
Chemistry of Materials 33, 4500 (2021)

A tale of two phase diagrams: Interplay of ordering and hydrogen uptake in Pd-Au-H Permalink

J. M. Rahm, J. Löfgren, E. Fransson, and P. Erhart
Acta Materialia 211, 116893 (2021)

Vibrational signatures for the identification of single-photon emitters in hexagonal boron nitride Permalink

C. Linderälv, W. Wieczorek, and P. Erhart
Physical Review B 103, 115421 (2021)

Surface Functionalization of 2D MXenes: Trends in Distribution, Composition, and Electronic Properties Permalink

R. Ibragimova, P. Erhart, P. Rinke, and H. Komsa
Journal of Physical Chemistry Letters 12, 2377 (2021)

Modeling of vibrational and configurational degrees of freedom in hexagonal and cubic tungsten carbide at high temperatures Permalink

M. Gren, E. Fransson, M. Ångqvist, P. Erhart, and G. Wahnström
Physical Review Materials 5, 033804 (2021)

To every rule there is an exception: A rational extension of Loewenstein’s rule Permalink

M. Fant, M. Ångqvist, A. Hellman, and P. Erhart
Angewandte Chemie - International Edition 60, 5132 (2021)

Relating Atomic Energy, Radius and Electronegativity Through Compression Permalink

M. Rahm, P. Erhart, and R. Cammi
Chemical Sciences 12, 2397 (2021)

Luminescence quenching via deep defect states: A recombination pathway via oxygen vacancies in Ce-doped YAG Permalink

C. Linderälv, D. Åberg, and P. Erhart
Chemistry of Materials 33, 73 (2021)

Small Electron Polarons in CsPbBr₃: Competition between Electron Localization and Delocalization Permalink

N. Österbacka, P. Erhart, S. Falletta, A. Pasquarello, and J. Wiktor
Chemistry of Materials 32, 8393 (2020)

Non-bonded Radii of the Atoms Under Compression Permalink

M. Rahm, M. Ångqvist, J. M. Rahm, P. Erhart, and R. Cammi
ChemPhysChem 21, 2441 (2020)

Tunable Phases of Moiré Excitons in van der Waals Heterostructures Permalink

S. Brem, C. Linderälv, P. Erhart, and E. Malic
Nano Letters 20, 8534 (2020)

Hot-Carrier Generation in Plasmonic Nanoparticles: The Importance of Atomic Structure Permalink

T. P. Rossi, P. Erhart, and M. Kuisma
ACS Nano 14, 9963 (2020)

A Library of Late Transition Metal Alloy Dielectric Functions for Nanophotonic Applications Permalink

J. M. Rahm, C. Tiburski, T. P. Rossi, F. A. A. Nugroho, S. Nilsson, C. Langhammer, and P. Erhart
Advanced Functional Materials 30, 2002122 (2020)

A Computational Assessment of the Efficacy of Halides as Shape-Directing Agents in Nanoparticle Growth Permalink

J. Löfgren, J. M. Rahm, J. Brorsson, and P. Erhart
Physical Review Materials 4, 096001 (2020)

Optimizing photon upconversion by decoupling excimer formation and triplet triplet annihilation Permalink

C. Ye, V. Gray, K. Kushwaha, S. K. Singh, P. Erhart, and K. Börjesson
Physical Chemistry Chemical Physics 22, 1715 (2020)

Energy level alignment of Cu(In,Ga)(S,Se)₂ absorber compounds with In₂S₃, NaIn₅S₈, and CuIn₅S₈ buffer materials Permalink

E. Ghorbani, P. Erhart, and K. Albe
Physical Review Materials 3, 31489 (2019)

Thermal conductivity in intermetallic clathrates: A first-principles perspective Permalink

D. O. Lindroth, J. Brorsson, E. Fransson, F. Eriksson, A. Palmqvist, and P. Erhart
Physical Review B 100, 19078 (2019)

Effect of local chemistry and structure on thermal transport in doped GaAs Permalink

A. Kundu, F. Otte, J. Carrete, P. Erhart, W. Li, N. Mingo, and G. K. H. Madsen
Physical Review Materials 3, 094602 (2019)

Structurally driven asymmetric miscibility in the phase diagram of W–Ti Permalink

M. Ångqvist, J. M. Rahm, L. Gharaee, and P. Erhart
Physical Review Materials 3, 30597 (2019)

Strong plasmon-molecule coupling at the nanoscale revealed by first-principles modeling Permalink

T. P. Rossi, T. Shegai, P. Erhart, and T. J. Antosiewicz
Nature Communications 10, 3336 (2019)

Solvent Effects on the Absorption Profile, Kinetic Stability, and Photoisomerization Process of the Norbornadiene-Quadricyclanes System Permalink

M. Quant, A. Hamrin, A. Lennartson, P. Erhart, and K. Moth-Poulsen
Journal of Physical Chemistry C 123, 7081 (2019)

New insights on the nature of impurity levels in V-doped In₂S₃: why is it impossible to obtain a metallic intermediate band? Permalink

E. Ghorbani, P. Erhart, and K. Albe
Journal of Materials Chemistry A 7, 7745 (2019)

Direct hot-carrier transfer in plasmonic catalysis Permalink

P. V. Kumar, T. P. Rossi, M. Kuisma, P. Erhart, and D. J. Norris
Faraday Discussions 214, 189 (2019)

Plasmon-Induced Direct Hot-Carrier Transfer at Metal-Acceptor Interfaces Permalink

P. V. Kumar, T. P. Rossi, D. Marti-Dafcik, D. Reichmuth, M. Kuisma, P. Erhart, M. J. Puska, and D. J. Norris
ACS Nano 13, 3188 (2019)

Interlayer exciton dynamics in van der Waals heterostructures Permalink

S. Ovesen, S. Brem, C. Linderälv, M. Kuisma, P. Erhart, M. Selig, and E. Malic
Communications Physics 2, 23 (2019)

A Record Chromophore Density in High-Entropy Liquids of Two Low-Melting Perylenes: A New Strategy for Liquid Chromophores Permalink

K. Kushwaha, L. Yu, K. Stranius, S. K. Singh, S. Hultmark, M. N. Iqbal, L. Eriksson, E. Johnston, P. Erhart, C. Müller, and K. Börjesson
Advanced Science 6, 1801650 (2019)

Dithiafulvene derivatized donor-acceptor norbornadienes with redshifted absorption Permalink

M. Mansø, M. D. Kilde, S. K. Singh, P. Erhart, K. Moth-Poulsen, and M. Brøndsted Nielsen
Physical Chemistry Chemical Physics 21, 3092 (2019)

Impact of strain on the excitonic linewidth in transition metal dichalcogenides Permalink

Z. Khatibi, M. Feierabend, M. Selig, S. Brem, C. Linderälv, P. Erhart, and E. Malic
2D Materials 6, 6669 (2018)

Electric-field-controlled reversible order-disorder switching of a metal tip surface Permalink

L. de Knoop, M. J. Kuisma, J. Löfgren, K. Lodewijks, M. Thuvander, P. Erhart, A. Dmitriev, and E. Olsson
Physical Review Materials 2, 085006 (2018)

Norbornadiene-based photoswitches with exceptional combination of solar spectrum match and long term energy storage Permalink

M. Jevric, A. U. Petersen, M. Mansø, S. K. Singh, Z. Wang, Ambra, C. Sumby, M. Brøndsted Nielsen, K. Börjesson, P. Erhart, and K. Moth-Poulsen
Chemistry - A European Journal 24, 12767 (2018)

Molecular solar thermal energy storage in photoswitch oligomers increases energy densities and storage times Permalink

M. Mansø, A. U. Petersen, Z. Wang, P. Erhart, M. Brøndsted Nielsen, and K. Moth-Poulsen
Nature Communications 9, 1945 (2018)

Inverted valley polarization in optically excited transition metal dichalcogenides Permalink

G. Berghäuser, I. Bernal-Villamil, R. Schmidt, R. Schneider, I. Niehues, P. Erhart, S. Michaelis de Vasconcellos, R. Bratschitsch, A. Knorr, and E. Malic
Nature Communications 9, 971 (2018)

Understanding the Interactions between Vibrational Modes and Excited State Relaxation in Y_3-xCe_xAl₅O₁₂: Design Principles for Phosphors Based on 5d-4f Transitions Permalink

Y. Lin, P. Erhart, M. Bettinelli, N. C. George, S. F. Parker, and M. Karlsson
Chemistry of Materials 30, 1865 (2018)

Exciton broadening and band renormalization due to Dexter-like intervalley coupling Permalink

I. Bernal-Villamil, G. Berghäuser, M. Selig, I. Niehues, R. Schmidt, R. Schneider, P. Tonndorf, P. Erhart, S. M. de Vasconcellos, R. Bratschitsch, A. Knorr, and E. Malic
2D Materials 5, 10761 (2018)

A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides Permalink

C. Linderälv, A. Lindman, and P. Erhart
Journal of Physical Chemistry Letters 9, 222 (2018)

Liquid Norbornadiene Photoswitches for Solar Energy Storage Permalink

A. Dreos, Z. Wang, J. Udmark, A. Ström, P. Erhart, K. Börjesson, M. Brøndsted Nielsen, and K. Moth-Poulsen
Advanced Energy Materials 8, 1703401 (2018)

Mechanism of Re precipitation in irradiated W-Re alloys from kinetic Monte Carlo simulations Permalink

C. Huang, L. Gharaee, Y. Zhao, P. Erhart, and J. Marian
Physical Review B 96, 094108 (2017)

Kohn-Sham decomposition in real-time time-dependent density-functional theory: An efficient tool for analyzing plasmonic excitations Permalink

T. P. Rossi, M. Kuisma, M. J. Puska, R. M. Nieminen, and P. Erhart
Journal of Chemical Theory and Computation 13, 4779 (2017)

Understanding chemical ordering in intermetallic clathrates from atomic scale simulations Permalink

M. Ångqvist and P. Erhart
Chemistry of Materials 29, 7554 (2017)

libvdwxc: A library for exchange-correlation functionals in the vdW-DF family Permalink

A. H. Larsen, M. Kuisma, J. Löfgren, Y. Pouillon, P. Erhart, and P. Hyldgaard
Modelling and Simulation in Materials Science and Engineering 25, 27140 (2017)

Loss channels in triplet-triplet annihilation photon upconversion: importance of annihilator singlet and triplet surface shapes Permalink

V. Gray, A. Dreos, P. Erhart, B. Albinsson, K. Moth-Poulsen, and M. Abrahamsson
Physical Chemistry Chemical Physics 19, 10931 (2017)

Finite-temperature properties of nonmagnetic transition metals: Comparison of the performance of constraint-based semilocal and nonlocal functionals Permalink

L. Gharaee, P. Erhart, and P. Hyldgaard
Physical Review B 95, 085147 (2017)

Excitons in scintillator materials: Optical properties and electron-energy loss spectra of NaI, LaBr₃, BaI₂, and SrI₂ Permalink

A. Schleife, X. Zhang, Q. Li, P. Erhart, and D. Åberg
Journal of Materials Research 32, 56 (2016)

Thermal transport in van der Waals solids from first-principles calculations Permalink

D. O. Lindroth and P. Erhart
Physical Review B 94, 115205 (2016)

Optimization of the Thermoelectric Power Factor: Coupling between Chemical Order and Transport Properties Permalink

M. Ångqvist, D. O. Lindroth, and P. Erhart
Chemistry of Materials 28, 6877 (2016)

Polaronic contributions to oxidation and hole conductivity in acceptor-doped BaZrO₃ Permalink

A. Lindman, P. Erhart, and G. Wahnström
Physical Review B 94, 31364 (2016)

Low Molecular Weight Norbornadiene Derivatives for Molecular Solar-Thermal Energy Storage Permalink

M. Quant, A. Lennartson, A. Dreos, M. Kuisma, P. Erhart, K. Börjesson, and K. Moth-Poulsen
Chemistry - A European Journal 22, 13265 (2016)

Ab initio prediction of fast non-equilibrium transport of nascent polarons in SrI₂: a key to high-performance scintillation Permalink

F. Zhou, B. Sadigh, P. Erhart, and D. Åberg
npj Computational Materials 2, 16022 (2016)

The role of interstitial binding in radiation induced segregation in W-Re alloys Permalink

L. Gharaee, J. Marian, and P. Erhart
Journal of Applied Physics 120, 025901 (2016)

Optimization of Norbornadiene Compounds for Solar Thermal Storage by First-Principles Calculations Permalink

M. J. Kuisma, A. M. Lundin, K. Moth-Poulsen, P. Hyldgaard, and P. Erhart
ChemSusChem 9, 1786 (2016)

Understanding the Phase Diagram of Self-Assembled Monolayers of Alkanethiolates on Gold Permalink

J. Löfgren, H. Grönbeck, K. Moth-Poulsen, and P. Erhart
Journal of Physical Chemistry C 120, 12059 (2016)

A Comparative Ab-Initio Study of Substituted Norbornadiene-Quadricyclane Compounds for Solar Thermal Storage Permalink

M. J. Kuisma, A. M. Lundin, K. Moth-Poulsen, P. Hyldgaard, and P. Erhart
Journal of Physical Chemistry C 120, 3635 (2016)

Reversible metal-insulator transition of Ar-irradiated LaAlO₃/SrTiO₃ interfaces Permalink

P. P. Aurino, A. Kalabukhov, N. Tuzla, E. Olsson, A. Klein, P. Erhart, Y. A. Boikov, I. T. Serenkov, V. I. Sakharov, T. Claeson, and D. Winkler
Physical Review B 92, 155130 (2015)

Variational polaron self-interaction-corrected total-energy functional for charge excitations in insulators Permalink

B. Sadigh, P. Erhart, and D. Åberg
Physical Review B 92, 31362 (2015)

Microscopic Origin of Thermal Conductivity Reduction in Disordered van der Waals Solids Permalink

P. Erhart, P. Hyldgaard, and D. O. Lindroth
Chemistry of Materials 27, 5511 (2015)

Implications of the band gap problem on oxidation and hydration in acceptor-doped barium zirconate Permalink

A. Lindman, P. Erhart, and G. Wahnström
Physical Review B 91, 245114 (2015)

First-principles study of codoping in lanthanum bromide Permalink

P. Erhart, B. Sadigh, A. Schleife, and D. Åberg
Physical Review B 91, 165206 (2015)

Dopants and dopant-vacancy complexes in tetragonal lead titanate: A systematic first principles study Permalink

P. Erhart and K. Albe
Computational Materials Science 103, 224 (2015)

A first-principles investigation of interstitial defects in dilute tungsten alloys Permalink

L. Gharaee and P. Erhart
Journal of Nuclear Materials 467, 448 (2015)

Anisotropic growth of gold nanoparticles using cationic gemini surfactants: effects of structure variations in head and tail groups Permalink

T. Jain, A. R. Tehrani-Bagha, H. Shekhar, R. Crawford, E. Johnson, K. Nørgaard, K. Holmberg, P. Erhart, and K. Moth-Poulsen
Journal of Materials Chemistry C 2, 994 (2014)

Efficacy of the DFT+U formalism for modeling hole polarons in perovskite oxides Permalink

P. Erhart, A. Klein, D. Åberg, and B. Sadigh
Physical Review B 90, 14980 (2014)

Origin of resolution enhancement by co-doping of scintillators: Insight from electronic structure calculations Permalink

D. Åberg, B. Sadigh, A. Schleife, and P. Erhart
Applied Physics Letters 104, 211908 (2014)

Surface potential at a ferroelectric grain due to asymmetric screening of depolarization fields Permalink

Y. A. Genenko, O. Hirsch, and P. Erhart
Journal of Applied Physics 115, 104102 (2014)

Intrinsic energy band alignment of functional oxides Permalink

S. Li, F. Chen, R. Schafranek, T. Bayer, K. Rachut, A. Fuchs, S. Siol, M. Weidner, V. Pfeifer, J. Morasch, C. Ghinea, E. Arveux, R. Günzler, J. Gassmann, C. Körber, Y. Gassenbauer, F. Säuberlich, G. V. Rao, S. Payan, M. Maglione, C. Chirila, L. Pintilie, L. Jia, K. Ellmer, M. Naderer, K. Reichmann, U. Böttger, R. Frunza, H. Uršič, B. Malič, W. Wu, P. Erhart, and A. Klein
physica status solidi - rapid research letters 8, 571 (2014)

Quasiparticle spectra, absorption spectra, and excitonic properties of NaI and SrI₂ from many-body perturbation theory Permalink

P. Erhart, A. Schleife, B. Sadigh, and D. Åberg
Physical Review B 89, 31322 (2014)

Energy Band Alignment between Anatase and Rutile TiO₂ Permalink

V. Pfeifer, P. Erhart, S. Li, K. Rachut, J. Morasch, J. Brötz, P. Reckers, T. Mayer, S. Rühle, A. Zaban, I. Mora Seró, J. Bisquert, W. Jaegermann, and A. Klein
Journal of Physical Chemistry Letters 4, 4182 (2013)

Formation and switching of defect dipoles in acceptor-doped lead titanate: A kinetic model based on first-principles calculations Permalink

P. Erhart, P. Träskelin, and K. Albe
Physical Review B 88, 10311 (2013)

Contributions of point defects, chemical disorder, and thermal vibrations to electronic properties of Cd_1-xZn_xTe alloys Permalink

D. Åberg, P. Erhart, and V. Lordi
Physical Review B 88, 19073 (2013)

Electronic structure of LaBr₃ from quasiparticle self-consistent GW calculations Permalink

D. Åberg, B. Sadigh, and P. Erhart
Physical Review B 85, 125134 (2012)

A first-principles study of helium storage in oxides and at oxide-iron interfaces Permalink

P. Erhart
Journal of Applied Physics 111, 113502 (2012)

Potential barrier at the ferroelectric grain boundary due to asymmetric screening of depolarization fields Permalink

Y. A. Genenko, O. Hirsch, and P. Erhart
Applications of Ferroelectrics held jointly with 2012 European Conference on the Applications of Polar Dielectrics and 2012 International Symposium Piezoresponse Force Microscopy and Nanoscale Phenomena in Polar Materials (ISAF/ECAPD/PFM), 2012 International Symposium (2012)

Batteryless Chemical Detection with Semiconductor Nanowires Permalink

X. Wang, Y. Wang, D. Aberg, P. Erhart, N. Misra, A. Noy, A. Hamza, and J. Yang
Advanced Materials 23, 117 (2011)

First-Principles Calculations of the Urbach Tail in the Optical Absorption Spectra of Silica Glass Permalink

B. Sadigh, P. Erhart, D. Åberg, A. Trave, E. Schwegler, and J. Bude
Physical Review Letters 106, 12033 (2011)

Pressure-induced phase transition in the electronic structure of palladium nitride Permalink

D. Åberg, P. Erhart, J. Crowhurst, J. M. Zaug, A. F. Goncharov, and B. Sadigh
Physical Review B 82, 104116 (2010)

Theory-guided growth of aluminum antimonide single crystals with optimal properties for radiation detection Permalink

P. Erhart, D. Åberg, B. W. Sturm, K. Wu, and V. Lordi
Applied Physics Letters 97, 142104 (2010)

Extrinsic point defects in aluminum antimonide Permalink

P. Erhart, D. Åberg, and V. Lordi
Physical Review B 81, 195216 (2010)

Charge carrier scattering by defects in semiconductors Permalink

V. Lordi, P. Erhart, and D. Åberg
Physical Review B 81, 235204 (2010)

Geometry, electronic structure and thermodynamic stability of intrinsic point defects in indium oxide Permalink

P. Agoston, P. Erhart, A. Klein, and K. Albe
Journal of Physics: Condensed Matter 21, 455801 (2009)

Modeling the electrical conductivity in BaTiO₃ on the basis of first-principles calculations Permalink

P. Erhart and K. Albe
Journal of Applied Physics 104, 18637 (2008)

Intrinsic point defects in aluminum antimonide Permalink

D. Åberg, P. Erhart, A. J. Williamson, and V. Lordi
Physical Review B 77, 165206 (2008)

Defect-dipole formation in copper-doped PbTiO₃ ferroelectrics Permalink

R. Eichel, P. Erhart, P. Träskelin, K. Albe, H. Kungl, and M. J. Hoffmann
Physical Review Letters 100, 095504 (2008)

Are there stable long-range ordered Fe_1-xCr_x compounds? Permalink

P. Erhart, B. Sadigh, and A. Caro
Applied Physics Letters 92, 141904 (2008)

Thermodynamics of mono- and di-vacancies in barium titanate Permalink

P. Erhart and K. Albe
Journal of Applied Physics 102, 084111 (2007)

First principles calculation of point defects and mobility degradation in bulk AlSb for radiation detection application Permalink

V. Lordi, D. Åberg, P. Erhart, and K. J. Wu
Proceedings of the SPIE 6706, doi:10.1117/12.739117 (2007)

Band structure of indium oxide: Indirect versus direct band gap Permalink

P. Erhart, A. Klein, R. G. Egdell, and K. Albe
Physical Review B 75, 153205 (2007)

Association of oxygen vacancies with impurity metal ions in lead titanate Permalink

P. Erhart, R. Eichel, P. Träskelin, and K. Albe
Physical Review B 76, 174116 (2007)

First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide Permalink

P. Erhart and K. Albe
Physical Review B 73, 115207 (2006)

First-principles study of intrinsic point defects in ZnO: role of band structure, volume relaxation and finite size effects Permalink

P. Erhart, K. Albe, and A. Klein
Physical Review B 73, 205203 (2006)

Diffusion of zinc vacancies and interstitials in zinc oxide Permalink

P. Erhart and K. Albe
Applied Physics Letters 88, 201918 (2006)

Analytic bond-order potential for atomistic simulations of zinc oxide Permalink

P. Erhart, N. Juslin, O. Goy, K. Nordlund, R. Müller, and K. Albe
Journal of Physics: Condensed Matter 18, 6585 (2006)

First-principles study of the structure and stability of oxygen defects in zinc oxide Permalink

P. Erhart, A. Klein, and K. Albe
Physical Review B 72, 085213 (2005)

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optical properties

Accelerating Plasmonic Hydrogen Sensors for Inert Gas Environments by Transformer-Based Deep Learning Permalink

V. Martvall, H. K. Moberg, A. Theodoridis, D. Tomeček, P. Ekborg-Tanner, S. Nilsson, G. Volpe, P. Erhart, and C. Langhammer
ACS Sensors ASAP, n/a (2025)

Optical line shapes of color centers in solids from classical autocorrelation functions Permalink

C. Linderälv, N. Österbacka, J. Wiktor, and P. Erhart
arXiv:2408.06908 (2024)

Machine Learning-Based Interpretation of Optical Properties of Colloidal Gold with Convolutional Neural Networks Permalink

F. Bilén, P. Ekborg-Tanner, A. Balzano, M. Ughetto, R. R. da Silva, H. Schomaker, P. Erhart, K. Moth-Poulsen, and R. Bordes
The Journal of Physical Chemistry C 128, 13909 (2024)

Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators Permalink

J. Fojt, P. Erhart, and C. Schäfer
Nano Letters 24, 11913 (2024)

Origin of Macroscopic Observables of Strongly Coupled Metal Nanoparticle–Molecule Systems from Microscopic Electronic Properties Permalink

M. Bancerek, J. Fojt, P. Erhart, and T. J. Antosiewicz
Journal of Physical Chemistry C 128, 9749 (2024)

Direct, indirect, and self-trapped excitons in Cs₂AgBiBr₆ Permalink

M. Baskurt, P. Erhart, and J. Wiktor
The Journal of Physical Chemistry Letters 15, 8549 (2024)

Tailoring hot-carrier distributions of plasmonic nanostructures through surface alloying Permalink

J. Fojt, T. P. Rossi, P. V. Kumar, and P. Erhart
ACS Nano 18, 6398 (2024)

Phonon-bottleneck enhanced exciton emission in 2D perovskites Permalink

J. J. P. Thompson, M. Dyksik, P. Peksa, K. Posmyk, A. Joki, R. Perea-Causin, P. Erhart, M. Baranowski, M. A. Loi, P. Plochocka, and E. Malic
Advanced Energy Materials 14, 2304343 (2024)

Machine Learning for Polaritonic Chemistry: Accessing chemical kinetics Permalink

C. Schäfer, J. Fojt, E. Lindgren, and P. Erhart
Journal of the American Chemical Society 146, 5402 (2024)

GPAW: open Python package for electronic-structure calculations Permalink

J. J. Mortensen, A. H. Larsen, M. Kuisma, A. V. Ivanov, A. Taghizadeh, A. Peterson, A. Haldar, A. O. Dohn, C. Schäfer, E. Ö. Jónsson, E. D. Hermes, F. A. Nilsson, G. Kastlunger, G. Levi, H. Jónsson, H. Häkkinen, J. Fojt, J. Kangsabanik, J. Sødequist, J. Lehtomäki, J. Heske, J. Enkovaara, K. T. Winther, M. Dulak, M. M. Melander, M. Ovesen, M. Louhivuori, M. Walter, M. Gjerding, O. Lopez-Acevedo, P. Erhart, R. Warmbier, R. Würdemann, S. Kaappa, S. Latini, T. M. Boland, T. Bligaard, T. Skovhus, T. Susi, T. Maxson, T. P. Rossi, X. Chen, Y. L. A. Schmerwitz, J. Schiøtz, T. Olsen, K. W. Jacobsen, and K. S. Thygesen
Journal of Chemical Physics 160, 092503 (2024)

The moiré potential in twisted transition metal dichalcogenide bilayers Permalink

C. Linderälv, J. Hagel, S. Brem, E. Malic, and P. Erhart
arXiv:2205.15616 (2022)

Hot-carrier transfer across a nanoparticle-molecule junction: The importance of orbital hybridization and level alignment Permalink

J. Fojt, T. P. Rossi, M. Kuisma, and P. Erhart
Nano Letters 22, 8786 (2022)

High-throughput characterization of transition metal dichalcogenide alloys: Thermodynamic stability and electronic band alignment Permalink

C. Linderälv, J. M. Rahm, and P. Erhart
Chemistry of Materials 34, 9364 (2022)

Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen Permalink

P. Ekborg-Tanner, J. M. Rahm, V. Rosendal, M. Bancerek, T. P. Rossi, T. J. Antosiewicz, and P. Erhart
ACS Applied Nano Materials 5, 10225 (2022)

Ultrastrong Coupling of a Single Molecule to a Plasmonic Nanocavity: A First-Principles Study Permalink

M. Kuisma, B. Rousseaux, K. M. Czajkowski, T. P. Rossi, T. Shegai, P. Erhart, and T. J. Antosiewicz
ACS Photonics 9, 1065 (2022)

Storing energy with molecular photoisomers Permalink

Z. Wang, P. Erhart, T. Li, Z. Zhang, D. Sampedro, Z. Hu, H. A. Wegner, O. Brummel, J. Libuda, M. B. Nielsen, and K. Moth-Poulsen
Joule 5, 3116 (2021)

Exciton landscape in van der Waals heterostructures Permalink

J. Hagel, S. Brem, C. Linderälv, P. Erhart, and E. Malic
Physical Review Research 3, 18063 (2021)

Vitrification of octonary perylene mixtures with ultralow fragility Permalink

S. Hultmark, A. Cravcenco, K. Kushwaha, S. Mallick, P. Erhart, K. Börjesson, and C. Müller
Science Advances 7, eabi4659 (2021)

Vibrational signatures for the identification of single-photon emitters in hexagonal boron nitride Permalink

C. Linderälv, W. Wieczorek, and P. Erhart
Physical Review B 103, 115421 (2021)

Photoluminescence line shapes for color centers in silicon carbide from density functional theory calculations Permalink

A. Hashemi, C. Linderälv, A. V. Krasheninnikov, T. Ala-Nissilä, P. Erhart, and H. Komsa
Physical Review B 103, 125203 (2021)

Luminescence quenching via deep defect states: A recombination pathway via oxygen vacancies in Ce-doped YAG Permalink

C. Linderälv, D. Åberg, and P. Erhart
Chemistry of Materials 33, 73 (2021)

Dipolar coupling of nanoparticle-molecule assemblies: An efficient approach for studying strong coupling Permalink

J. Fojt, T. P. Rossi, T. J. Antosiewicz, M. Kuisma, and P. Erhart
Journal of Chemical Physics 154, 094109 (2021)

Tunable Phases of Moiré Excitons in van der Waals Heterostructures Permalink

S. Brem, C. Linderälv, P. Erhart, and E. Malic
Nano Letters 20, 8534 (2020)

Hot-Carrier Generation in Plasmonic Nanoparticles: The Importance of Atomic Structure Permalink

T. P. Rossi, P. Erhart, and M. Kuisma
ACS Nano 14, 9963 (2020)

A Library of Late Transition Metal Alloy Dielectric Functions for Nanophotonic Applications Permalink

J. M. Rahm, C. Tiburski, T. P. Rossi, F. A. A. Nugroho, S. Nilsson, C. Langhammer, and P. Erhart
Advanced Functional Materials 30, 2002122 (2020)

Local vibrational modes of Si vacancy spin qubits in SiC Permalink

Z. Shang, A. Hashemi, Y. Berencén, H. Komsa, P. Erhart, S. Zhou, M. Helm, A. V. Krasheninnikov, and G. V. Astakhov
Physical Review B 101, 144109 (2020)

Optimizing photon upconversion by decoupling excimer formation and triplet triplet annihilation Permalink

C. Ye, V. Gray, K. Kushwaha, S. K. Singh, P. Erhart, and K. Börjesson
Physical Chemistry Chemical Physics 22, 1715 (2020)

Vibrationally induced color shift tuning of photoluminescence in Ce³⁺-doped garnet phosphors Permalink

Y. Lin, P. Erhart, and M. Karlsson
Journal of Materials Chemistry C 7, 12926 (2019)

Strong plasmon-molecule coupling at the nanoscale revealed by first-principles modeling Permalink

T. P. Rossi, T. Shegai, P. Erhart, and T. J. Antosiewicz
Nature Communications 10, 3336 (2019)

Solvent Effects on the Absorption Profile, Kinetic Stability, and Photoisomerization Process of the Norbornadiene-Quadricyclanes System Permalink

M. Quant, A. Hamrin, A. Lennartson, P. Erhart, and K. Moth-Poulsen
Journal of Physical Chemistry C 123, 7081 (2019)

Direct hot-carrier transfer in plasmonic catalysis Permalink

P. V. Kumar, T. P. Rossi, M. Kuisma, P. Erhart, and D. J. Norris
Faraday Discussions 214, 189 (2019)

Plasmon-Induced Direct Hot-Carrier Transfer at Metal-Acceptor Interfaces Permalink

P. V. Kumar, T. P. Rossi, D. Marti-Dafcik, D. Reichmuth, M. Kuisma, P. Erhart, M. J. Puska, and D. J. Norris
ACS Nano 13, 3188 (2019)

Interlayer exciton dynamics in van der Waals heterostructures Permalink

S. Ovesen, S. Brem, C. Linderälv, M. Kuisma, P. Erhart, M. Selig, and E. Malic
Communications Physics 2, 23 (2019)

A Record Chromophore Density in High-Entropy Liquids of Two Low-Melting Perylenes: A New Strategy for Liquid Chromophores Permalink

K. Kushwaha, L. Yu, K. Stranius, S. K. Singh, S. Hultmark, M. N. Iqbal, L. Eriksson, E. Johnston, P. Erhart, C. Müller, and K. Börjesson
Advanced Science 6, 1801650 (2019)

Dithiafulvene derivatized donor-acceptor norbornadienes with redshifted absorption Permalink

M. Mansø, M. D. Kilde, S. K. Singh, P. Erhart, K. Moth-Poulsen, and M. Brøndsted Nielsen
Physical Chemistry Chemical Physics 21, 3092 (2019)

Impact of strain on the excitonic linewidth in transition metal dichalcogenides Permalink

Z. Khatibi, M. Feierabend, M. Selig, S. Brem, C. Linderälv, P. Erhart, and E. Malic
2D Materials 6, 6669 (2018)

Norbornadiene-based photoswitches with exceptional combination of solar spectrum match and long term energy storage Permalink

M. Jevric, A. U. Petersen, M. Mansø, S. K. Singh, Z. Wang, Ambra, C. Sumby, M. Brøndsted Nielsen, K. Börjesson, P. Erhart, and K. Moth-Poulsen
Chemistry - A European Journal 24, 12767 (2018)

Molecular solar thermal energy storage in photoswitch oligomers increases energy densities and storage times Permalink

M. Mansø, A. U. Petersen, Z. Wang, P. Erhart, M. Brøndsted Nielsen, and K. Moth-Poulsen
Nature Communications 9, 1945 (2018)

Inverted valley polarization in optically excited transition metal dichalcogenides Permalink

G. Berghäuser, I. Bernal-Villamil, R. Schmidt, R. Schneider, I. Niehues, P. Erhart, S. Michaelis de Vasconcellos, R. Bratschitsch, A. Knorr, and E. Malic
Nature Communications 9, 971 (2018)

Exciton broadening and band renormalization due to Dexter-like intervalley coupling Permalink

I. Bernal-Villamil, G. Berghäuser, M. Selig, I. Niehues, R. Schmidt, R. Schneider, P. Tonndorf, P. Erhart, S. M. de Vasconcellos, R. Bratschitsch, A. Knorr, and E. Malic
2D Materials 5, 10761 (2018)

Liquid Norbornadiene Photoswitches for Solar Energy Storage Permalink

A. Dreos, Z. Wang, J. Udmark, A. Ström, P. Erhart, K. Börjesson, M. Brøndsted Nielsen, and K. Moth-Poulsen
Advanced Energy Materials 8, 1703401 (2018)

Kohn-Sham decomposition in real-time time-dependent density-functional theory: An efficient tool for analyzing plasmonic excitations Permalink

T. P. Rossi, M. Kuisma, M. J. Puska, R. M. Nieminen, and P. Erhart
Journal of Chemical Theory and Computation 13, 4779 (2017)

libvdwxc: A library for exchange-correlation functionals in the vdW-DF family Permalink

A. H. Larsen, M. Kuisma, J. Löfgren, Y. Pouillon, P. Erhart, and P. Hyldgaard
Modelling and Simulation in Materials Science and Engineering 25, 27140 (2017)

Loss channels in triplet-triplet annihilation photon upconversion: importance of annihilator singlet and triplet surface shapes Permalink

V. Gray, A. Dreos, P. Erhart, B. Albinsson, K. Moth-Poulsen, and M. Abrahamsson
Physical Chemistry Chemical Physics 19, 10931 (2017)

Excitons in scintillator materials: Optical properties and electron-energy loss spectra of NaI, LaBr₃, BaI₂, and SrI₂ Permalink

A. Schleife, X. Zhang, Q. Li, P. Erhart, and D. Åberg
Journal of Materials Research 32, 56 (2016)

Low Molecular Weight Norbornadiene Derivatives for Molecular Solar-Thermal Energy Storage Permalink

M. Quant, A. Lennartson, A. Dreos, M. Kuisma, P. Erhart, K. Börjesson, and K. Moth-Poulsen
Chemistry - A European Journal 22, 13265 (2016)

Ab initio prediction of fast non-equilibrium transport of nascent polarons in SrI₂: a key to high-performance scintillation Permalink

F. Zhou, B. Sadigh, P. Erhart, and D. Åberg
npj Computational Materials 2, 16022 (2016)

Optimization of Norbornadiene Compounds for Solar Thermal Storage by First-Principles Calculations Permalink

M. J. Kuisma, A. M. Lundin, K. Moth-Poulsen, P. Hyldgaard, and P. Erhart
ChemSusChem 9, 1786 (2016)

A Comparative Ab-Initio Study of Substituted Norbornadiene-Quadricyclane Compounds for Solar Thermal Storage Permalink

M. J. Kuisma, A. M. Lundin, K. Moth-Poulsen, P. Hyldgaard, and P. Erhart
Journal of Physical Chemistry C 120, 3635 (2016)

Quasiparticle spectra, absorption spectra, and excitonic properties of NaI and SrI₂ from many-body perturbation theory Permalink

P. Erhart, A. Schleife, B. Sadigh, and D. Åberg
Physical Review B 89, 31322 (2014)

Electronic structure of LaBr₃ from quasiparticle self-consistent GW calculations Permalink

D. Åberg, B. Sadigh, and P. Erhart
Physical Review B 85, 125134 (2012)

First-Principles Calculations of the Urbach Tail in the Optical Absorption Spectra of Silica Glass Permalink

B. Sadigh, P. Erhart, D. Åberg, A. Trave, E. Schwegler, and J. Bude
Physical Review Letters 106, 12033 (2011)

Band structure of indium oxide: Indirect versus direct band gap Permalink

P. Erhart, A. Klein, R. G. Egdell, and K. Albe
Physical Review B 75, 153205 (2007)

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method development

Accelerating Plasmonic Hydrogen Sensors for Inert Gas Environments by Transformer-Based Deep Learning Permalink

V. Martvall, H. K. Moberg, A. Theodoridis, D. Tomeček, P. Ekborg-Tanner, S. Nilsson, G. Volpe, P. Erhart, and C. Langhammer
ACS Sensors ASAP, n/a (2025)

General-purpose machine-learned potential for 16 elemental metals and their alloys Permalink

K. Song, R. Zhao, J. Liu, Y. Wang, E. Lindgren, Y. Wang, S. Chen, K. Xu, T. Liang, P. Ying, N. Xu, Z. Zhao, J. Shi, J. Wang, S. Lyu, Z. Zeng, S. Liang, H. Dong, L. Sun, Y. Chen, Z. Zhang, W. Guo, P. Qian, J. Sun, P. Erhart, T. Ala-Nissila, Y. Su, and Z. Fan
Nature Communications 15, 10208 (2024)

Machine Learning-Based Interpretation of Optical Properties of Colloidal Gold with Convolutional Neural Networks Permalink

F. Bilén, P. Ekborg-Tanner, A. Balzano, M. Ughetto, R. R. da Silva, H. Schomaker, P. Erhart, K. Moth-Poulsen, and R. Bordes
The Journal of Physical Chemistry C 128, 13909 (2024)

Investigating the missing-wedge problem in small-angle X-ray scattering tensor tomography across real and reciprocal space Permalink

L. C. Nielsen, T. Tänzer, I. Rodriguez-Fernandez, P. Erhart, and M. Liebi
Journal of Synchrotron Radiation 31, 1327 (2024)

Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators Permalink

J. Fojt, P. Erhart, and C. Schäfer
Nano Letters 24, 11913 (2024)

Origin of Macroscopic Observables of Strongly Coupled Metal Nanoparticle–Molecule Systems from Microscopic Electronic Properties Permalink

M. Bancerek, J. Fojt, P. Erhart, and T. J. Antosiewicz
Journal of Physical Chemistry C 128, 9749 (2024)

Construction and sampling of alloy cluster expansions - A tutorial Permalink

P. Ekborg-Tanner, P. Rosander, E. Fransson, and P. Erhart
PRX Energy 3, 17409 (2024)

Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra Permalink

N. Xu, P. Rosander, C. Schäfer, E. Lindgren, N. Österbacka, M. Fang, W. Chen, Y. He, Z. Fan, and P. Erhart
Journal of Chemical Theory and Computation 20, 3273 (2024)

Tailoring hot-carrier distributions of plasmonic nanostructures through surface alloying Permalink

J. Fojt, T. P. Rossi, P. V. Kumar, and P. Erhart
ACS Nano 18, 6398 (2024)

calorine: A Python package for constructing and sampling neuroevolution potential models Permalink

E. Lindgren, J. M. Rahm, E. Fransson, F. Eriksson, N. Österbacka, Z. Fan, and P. Erhart
Journal of Open Source Software 9, 6264 (2024)

Machine Learning for Polaritonic Chemistry: Accessing chemical kinetics Permalink

C. Schäfer, J. Fojt, E. Lindgren, and P. Erhart
Journal of the American Chemical Society 146, 5402 (2024)

GPAW: open Python package for electronic-structure calculations Permalink

J. J. Mortensen, A. H. Larsen, M. Kuisma, A. V. Ivanov, A. Taghizadeh, A. Peterson, A. Haldar, A. O. Dohn, C. Schäfer, E. Ö. Jónsson, E. D. Hermes, F. A. Nilsson, G. Kastlunger, G. Levi, H. Jónsson, H. Häkkinen, J. Fojt, J. Kangsabanik, J. Sødequist, J. Lehtomäki, J. Heske, J. Enkovaara, K. T. Winther, M. Dulak, M. M. Melander, M. Ovesen, M. Louhivuori, M. Walter, M. Gjerding, O. Lopez-Acevedo, P. Erhart, R. Warmbier, R. Würdemann, S. Kaappa, S. Latini, T. M. Boland, T. Bligaard, T. Skovhus, T. Susi, T. Maxson, T. P. Rossi, X. Chen, Y. L. A. Schmerwitz, J. Schiøtz, T. Olsen, K. W. Jacobsen, and K. S. Thygesen
Journal of Chemical Physics 160, 092503 (2024)

Small-angle scattering tensor tomography algorithm for robust reconstruction of complex textures Permalink

L. C. Nielsen, P. Erhart, M. Guizar-Sicairos, and M. Liebi
Acta Crystallographica A79, 515 (2023)

The Wulff construction goes low-symmetry Permalink

P. Erhart and J. M. Rahm
Nature Materials 22, 941 (2022)

Hot-carrier transfer across a nanoparticle-molecule junction: The importance of orbital hybridization and level alignment Permalink

J. Fojt, T. P. Rossi, M. Kuisma, and P. Erhart
Nano Letters 22, 8786 (2022)

GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations Permalink

Z. Fan, Y. Wang, P. Ying, K. Song, J. Wang, Y. Wang, Z. Zeng, K. Xu, E. Lindgren, J. M. Rahm, A. J. Gabourie, J. Liu, H. Dong, J. Wu, Y. Chen, Z. Zhong, J. Sun, P. Erhart, Y. Su, and T. Ala-Nissila
Journal of Chemical Physics 157, 114801 (2022)

Ultrastrong Coupling of a Single Molecule to a Plasmonic Nanocavity: A First-Principles Study Permalink

M. Kuisma, B. Rousseaux, K. M. Czajkowski, T. P. Rossi, T. Shegai, P. Erhart, and T. J. Antosiewicz
ACS Photonics 9, 1065 (2022)

Quantitative predictions of thermodynamic hysteresis: Temperature-dependent character of the phase transition in Pd–H Permalink

J. M. Rahm, J. Löfgren, and P. Erhart
Acta Materialia 227, 117697 (2022)

Efficient calculation of the lattice thermal conductivity by atomistic simulations with ab-initio accuracy Permalink

J. Brorsson, A. Hashemi, Z. Fan, E. Fransson, F. Eriksson, T. Ala-Nissila, A. V. Krasheninnikov, H. Komsa, and P. Erhart
Advanced Theory and Simulations 4, 2100217 (2021)

Hydrogen-driven Surface Segregation in Pd-alloys from Atomic Scale Simulations Permalink

P. Ekborg-Tanner and P. Erhart
Journal of Physical Chemistry C 125, 17248 (2021)

A tale of two phase diagrams: Interplay of ordering and hydrogen uptake in Pd-Au-H Permalink

J. M. Rahm, J. Löfgren, E. Fransson, and P. Erhart
Acta Materialia 211, 116893 (2021)

Dynasor - A tool for extracting dynamical structure factors and current correlation functions from molecular dynamics simulations Permalink

E. Fransson, M. Slabanja, P. Erhart, and G. Wahnström
Advanced Theory and Simulations 4, 2000240 (2021)

Dipolar coupling of nanoparticle-molecule assemblies: An efficient approach for studying strong coupling Permalink

J. Fojt, T. P. Rossi, T. J. Antosiewicz, M. Kuisma, and P. Erhart
Journal of Chemical Physics 154, 094109 (2021)

Hot-Carrier Generation in Plasmonic Nanoparticles: The Importance of Atomic Structure Permalink

T. P. Rossi, P. Erhart, and M. Kuisma
ACS Nano 14, 9963 (2020)

Efficient construction of linear models in materials modeling and applications to force constant expansions Permalink

E. Fransson, F. Eriksson, and P. Erhart
npj Computational Materials 6, 135 (2020)

A Library of Late Transition Metal Alloy Dielectric Functions for Nanophotonic Applications Permalink

J. M. Rahm, C. Tiburski, T. P. Rossi, F. A. A. Nugroho, S. Nilsson, C. Langhammer, and P. Erhart
Advanced Functional Materials 30, 2002122 (2020)

WulffPack: A Python package for Wulff constructions Permalink

J. M. Rahm and P. Erhart
Journal of Open Source Software 5, 1944 (2020)

icet - A Python library for constructing and sampling alloy cluster expansions Permalink

M. Ångqvist, W. A. Muñoz, J. M. Rahm, E. Fransson, C. Durniak, P. Rozyczko, T. H. Rod, and P. Erhart
Advanced Theory and Simulations 2, 1900015 (2019)

Strong plasmon-molecule coupling at the nanoscale revealed by first-principles modeling Permalink

T. P. Rossi, T. Shegai, P. Erhart, and T. J. Antosiewicz
Nature Communications 10, 3336 (2019)

Direct hot-carrier transfer in plasmonic catalysis Permalink

P. V. Kumar, T. P. Rossi, M. Kuisma, P. Erhart, and D. J. Norris
Faraday Discussions 214, 189 (2019)

The hiphive package for the extraction of high-order force constants by machine learning Permalink

F. Eriksson, E. Fransson, and P. Erhart
Advanced Theory and Simulations 2, 1800184 (2019)

Plasmon-Induced Direct Hot-Carrier Transfer at Metal-Acceptor Interfaces Permalink

P. V. Kumar, T. P. Rossi, D. Marti-Dafcik, D. Reichmuth, M. Kuisma, P. Erhart, M. J. Puska, and D. J. Norris
ACS Nano 13, 3188 (2019)

Kohn-Sham decomposition in real-time time-dependent density-functional theory: An efficient tool for analyzing plasmonic excitations Permalink

T. P. Rossi, M. Kuisma, M. J. Puska, R. M. Nieminen, and P. Erhart
Journal of Chemical Theory and Computation 13, 4779 (2017)

Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size Permalink

J. M. Rahm and P. Erhart
Nano Letters 17, 5775 (2017)

libvdwxc: A library for exchange-correlation functionals in the vdW-DF family Permalink

A. H. Larsen, M. Kuisma, J. Löfgren, Y. Pouillon, P. Erhart, and P. Hyldgaard
Modelling and Simulation in Materials Science and Engineering 25, 27140 (2017)

Atomicrex - a general purpose tool for the construction of atomic interaction models Permalink

A. Stukowski, E. Fransson, M. Mock, and P. Erhart
Modelling and Simulation in Materials Science and Engineering 25, 23043 (2017)

Variational polaron self-interaction-corrected total-energy functional for charge excitations in insulators Permalink

B. Sadigh, P. Erhart, and D. Åberg
Physical Review B 92, 31362 (2015)

Calculations of excess free energies of precipitates via direct thermodynamic integration across phase boundaries Permalink

B. Sadigh and P. Erhart
Physical Review B 86, 134204 (2012)

Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys Permalink

B. Sadigh, P. Erhart, A. Stukowski, A. Caro, E. Martinez, and L. Zepeda-Ruiz
Physical Review B 85, 184203 (2012)

Efficient implementation of the concentration-dependent embedded atom method for molecular dynamics and Monte-Carlo simulations Permalink

A. Stukowski, B. Sadigh, P. Erhart, and A. Caro
Modelling and Simulation in Materials Science and Engineering 17, 31237 (2009)

Composition-dependent interatomic potentials: A systematic approach to modelling multicomponent alloys Permalink

B. Sadigh, P. Erhart, A. Stukowski, and A. Caro
Philosophical Magazine 89, 3371 (2009)

Thermodynamics of L1₀ ordering in FePt nanoparticles studied by Monte Carlo simulations based on an analytic bond-order potential Permalink

M. Müller, P. Erhart, and K. Albe
Physical Review B 76, 155412 (2007)

Analytical interatomic potential for modeling nonequilibrium processes in the W-C-H system Permalink

N. Juslin, P. Erhart, P. Träskelin, J. Nord, K. Henriksson, E. Salonen, K. Nordlund, and K. Albe
Journal of Applied Physics 98, 123520 (2005)

Analytical Potential for Atomistic Simulations of Silicon and Silicon Carbide Permalink

P. Erhart and K. Albe
Physical Review B 71, 14985 (2005)

The role of thermostats in modeling vapor phase condensation of silicon nanoparticles Permalink

P. Erhart and K. Albe
Applied Surface Science 226, 12 (2004)

Modelling of compound semiconductors: Analytical bond-order potential for gallium, nitrogen and gallium nitride Permalink

J. Nord, K. Albe, P. Erhart, and K. Nordlund
Journal of Physics: Condensed Matter 15, 5649 (2003)

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metal

General-purpose machine-learned potential for 16 elemental metals and their alloys Permalink

K. Song, R. Zhao, J. Liu, Y. Wang, E. Lindgren, Y. Wang, S. Chen, K. Xu, T. Liang, P. Ying, N. Xu, Z. Zhao, J. Shi, J. Wang, S. Lyu, Z. Zeng, S. Liang, H. Dong, L. Sun, Y. Chen, Z. Zhang, W. Guo, P. Qian, J. Sun, P. Erhart, T. Ala-Nissila, Y. Su, and Z. Fan
Nature Communications 15, 10208 (2024)

Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators Permalink

J. Fojt, P. Erhart, and C. Schäfer
Nano Letters 24, 11913 (2024)

Origin of Macroscopic Observables of Strongly Coupled Metal Nanoparticle–Molecule Systems from Microscopic Electronic Properties Permalink

M. Bancerek, J. Fojt, P. Erhart, and T. J. Antosiewicz
Journal of Physical Chemistry C 128, 9749 (2024)

Construction and sampling of alloy cluster expansions - A tutorial Permalink

P. Ekborg-Tanner, P. Rosander, E. Fransson, and P. Erhart
PRX Energy 3, 17409 (2024)

Tailoring hot-carrier distributions of plasmonic nanostructures through surface alloying Permalink

J. Fojt, T. P. Rossi, P. V. Kumar, and P. Erhart
ACS Nano 18, 6398 (2024)

Hot-carrier transfer across a nanoparticle-molecule junction: The importance of orbital hybridization and level alignment Permalink

J. Fojt, T. P. Rossi, M. Kuisma, and P. Erhart
Nano Letters 22, 8786 (2022)

Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen Permalink

P. Ekborg-Tanner, J. M. Rahm, V. Rosendal, M. Bancerek, T. P. Rossi, T. J. Antosiewicz, and P. Erhart
ACS Applied Nano Materials 5, 10225 (2022)

Ultrastrong Coupling of a Single Molecule to a Plasmonic Nanocavity: A First-Principles Study Permalink

M. Kuisma, B. Rousseaux, K. M. Czajkowski, T. P. Rossi, T. Shegai, P. Erhart, and T. J. Antosiewicz
ACS Photonics 9, 1065 (2022)

Quantitative predictions of thermodynamic hysteresis: Temperature-dependent character of the phase transition in Pd–H Permalink

J. M. Rahm, J. Löfgren, and P. Erhart
Acta Materialia 227, 117697 (2022)

Hydrogen-driven Surface Segregation in Pd-alloys from Atomic Scale Simulations Permalink

P. Ekborg-Tanner and P. Erhart
Journal of Physical Chemistry C 125, 17248 (2021)

A tale of two phase diagrams: Interplay of ordering and hydrogen uptake in Pd-Au-H Permalink

J. M. Rahm, J. Löfgren, E. Fransson, and P. Erhart
Acta Materialia 211, 116893 (2021)

Dipolar coupling of nanoparticle-molecule assemblies: An efficient approach for studying strong coupling Permalink

J. Fojt, T. P. Rossi, T. J. Antosiewicz, M. Kuisma, and P. Erhart
Journal of Chemical Physics 154, 094109 (2021)

Hot-Carrier Generation in Plasmonic Nanoparticles: The Importance of Atomic Structure Permalink

T. P. Rossi, P. Erhart, and M. Kuisma
ACS Nano 14, 9963 (2020)

A Library of Late Transition Metal Alloy Dielectric Functions for Nanophotonic Applications Permalink

J. M. Rahm, C. Tiburski, T. P. Rossi, F. A. A. Nugroho, S. Nilsson, C. Langhammer, and P. Erhart
Advanced Functional Materials 30, 2002122 (2020)

A Computational Assessment of the Efficacy of Halides as Shape-Directing Agents in Nanoparticle Growth Permalink

J. Löfgren, J. M. Rahm, J. Brorsson, and P. Erhart
Physical Review Materials 4, 096001 (2020)

Understanding Interactions Driving the Template-Directed Self-Assembly of Colloidal Nanoparticles at Surfaces Permalink

J. Eklöf-Österberg, J. Löfgren, P. Erhart, and K. Moth-Poulsen
Journal of Physical Chemistry C 124, 4660 (2020)

Strong plasmon-molecule coupling at the nanoscale revealed by first-principles modeling Permalink

T. P. Rossi, T. Shegai, P. Erhart, and T. J. Antosiewicz
Nature Communications 10, 3336 (2019)

Direct hot-carrier transfer in plasmonic catalysis Permalink

P. V. Kumar, T. P. Rossi, M. Kuisma, P. Erhart, and D. J. Norris
Faraday Discussions 214, 189 (2019)

Plasmon-Induced Direct Hot-Carrier Transfer at Metal-Acceptor Interfaces Permalink

P. V. Kumar, T. P. Rossi, D. Marti-Dafcik, D. Reichmuth, M. Kuisma, P. Erhart, M. J. Puska, and D. J. Norris
ACS Nano 13, 3188 (2019)

Understanding Chemical Ordering in Bimetallic Nanoparticles from Atomic Scale Simulations: The Competition between Bulk, Surface and Strain Permalink

J. M. Rahm and P. Erhart
Journal of Physical Chemistry C 122, 28439 (2018)

Balancing Scattering Channels: A Panoscopic Approach toward Zero Temperature Coefficient of Resistance Using High-Entropy Alloys Permalink

S. Shafeie, S. Guo, P. Erhart, Q. Hu, and A. Palmqvist
Advanced Materials 31, 1805392 (2018)

Electric-field-controlled reversible order-disorder switching of a metal tip surface Permalink

L. de Knoop, M. J. Kuisma, J. Löfgren, K. Lodewijks, M. Thuvander, P. Erhart, A. Dmitriev, and E. Olsson
Physical Review Materials 2, 085006 (2018)

Kohn-Sham decomposition in real-time time-dependent density-functional theory: An efficient tool for analyzing plasmonic excitations Permalink

T. P. Rossi, M. Kuisma, M. J. Puska, R. M. Nieminen, and P. Erhart
Journal of Chemical Theory and Computation 13, 4779 (2017)

Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size Permalink

J. M. Rahm and P. Erhart
Nano Letters 17, 5775 (2017)

Atomicrex - a general purpose tool for the construction of atomic interaction models Permalink

A. Stukowski, E. Fransson, M. Mock, and P. Erhart
Modelling and Simulation in Materials Science and Engineering 25, 23043 (2017)

Finite-temperature properties of nonmagnetic transition metals: Comparison of the performance of constraint-based semilocal and nonlocal functionals Permalink

L. Gharaee, P. Erhart, and P. Hyldgaard
Physical Review B 95, 085147 (2017)

The role of interstitial binding in radiation induced segregation in W-Re alloys Permalink

L. Gharaee, J. Marian, and P. Erhart
Journal of Applied Physics 120, 025901 (2016)

Understanding the Phase Diagram of Self-Assembled Monolayers of Alkanethiolates on Gold Permalink

J. Löfgren, H. Grönbeck, K. Moth-Poulsen, and P. Erhart
Journal of Physical Chemistry C 120, 12059 (2016)

High-entropy alloys as high-temperature thermoelectric materials Permalink

S. Shafeie, S. Guo, Q. Hu, H. Fahlquist, P. Erhart, and A. Palmqvist
Journal of Applied Physics 118, 184905 (2015)

A first-principles investigation of interstitial defects in dilute tungsten alloys Permalink

L. Gharaee and P. Erhart
Journal of Nuclear Materials 467, 448 (2015)

Anisotropic growth of gold nanoparticles using cationic gemini surfactants: effects of structure variations in head and tail groups Permalink

T. Jain, A. R. Tehrani-Bagha, H. Shekhar, R. Crawford, E. Johnson, K. Nørgaard, K. Holmberg, P. Erhart, and K. Moth-Poulsen
Journal of Materials Chemistry C 2, 994 (2014)

Molecular dynamics simulations of shock-induced plasticity in tantalum Permalink

D. Tramontina, P. Erhart, T. Germann, J. Hawreliak, A. Higginbotham, N. Park, R. Ravelo, A. Stukowski, M. Suggit, Y. Tang, J. Wark, and E. Bringa
High Energy Density Physics 10, 9 (2014)

Molecular dynamics simulations of shock-induced deformation twinning of a body-centered-cubic metal Permalink

A. Higginbotham, M. J. Suggit, E. M. Bringa, P. Erhart, J. A. Hawreliak, G. Mogni, N. Park, B. A. Remington, and J. S. Wark
Physical Review B 88, 104105 (2013)

Thermodynamic and mechanical properties of copper precipitates in α-iron from atomistic simulations Permalink

P. Erhart, J. Marian, and B. Sadigh
Physical Review B 88, 10318 (2013)

Calculations of excess free energies of precipitates via direct thermodynamic integration across phase boundaries Permalink

B. Sadigh and P. Erhart
Physical Review B 86, 134204 (2012)

Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys Permalink

B. Sadigh, P. Erhart, A. Stukowski, A. Caro, E. Martinez, and L. Zepeda-Ruiz
Physical Review B 85, 184203 (2012)

Calculation of the substitutional fraction of ion-implanted He in an α-Fe target Permalink

P. Erhart and J. Marian
Journal of Nuclear Materials 414, 426 (2011)

Phonon instabilities in uniaxially compressed fcc metals as seen in molecular dynamics simulations Permalink

G. Kimminau, P. Erhart, E. M. Bringa, B. Remington, and J. S. Wark
Physical Review B 81, 092102 (2010)

Efficient implementation of the concentration-dependent embedded atom method for molecular dynamics and Monte-Carlo simulations Permalink

A. Stukowski, B. Sadigh, P. Erhart, and A. Caro
Modelling and Simulation in Materials Science and Engineering 17, 31237 (2009)

Composition-dependent interatomic potentials: A systematic approach to modelling multicomponent alloys Permalink

B. Sadigh, P. Erhart, A. Stukowski, and A. Caro
Philosophical Magazine 89, 3371 (2009)

Molecular dynamics simulations of shock compression of nickel: From monocrystals to nanocrystals Permalink

H. N. Jarmakani, E. M. Bringa, P. Erhart, B. A. Remington, Y. M. Wang, N. Q. Vo, and M. A. Meyers
Acta Materialia 56, 5584 (2008)

Are there stable long-range ordered Fe_1-xCr_x compounds? Permalink

P. Erhart, B. Sadigh, and A. Caro
Applied Physics Letters 92, 141904 (2008)

Thermodynamics of L1₀ ordering in FePt nanoparticles studied by Monte Carlo simulations based on an analytic bond-order potential Permalink

M. Müller, P. Erhart, and K. Albe
Physical Review B 76, 155412 (2007)

Molecular dynamics simulations of hydrogen bombardment of tungsten carbide surfaces Permalink

P. Träskelin, N. Juslin, P. Erhart, and K. Nordlund
Physical Review B 75, 174113 (2007)

Analytic bond-order potential for bcc and fcc iron - comparison with established embedded-atom method potentials Permalink

M. Müller, P. Erhart, and K. Albe
Journal of Physics: Condensed Matter 19, 326220 (2007)

Atomistic mechanism of shock-induced void collapse in nanoporous metals Permalink

P. Erhart, E. M. Bringa, M. Kumar, and K. Albe
Physical Review B 72, 21572 (2005)

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point defects

Defect-assisted reversible phase transition in mono- and few-layer ReS₂ Permalink

G. Zograf, A. B. Yankovich, B. Küçüköz, A. V. Agrawal, A. Y. Polyakov, J. Ciers, F. Eriksson, Å. Haglund, P. Erhart, T. J. Antosiewicz, E. Olsson, and T. O. Shegai
npj 2D Materials and Applications 9, 3 (2025)

Optical line shapes of color centers in solids from classical autocorrelation functions Permalink

C. Linderälv, N. Österbacka, J. Wiktor, and P. Erhart
arXiv:2408.06908 (2024)

Quantitative predictions of the thermal conductivity in transition metal dichalcogenides: Impact of point defects in MoS₂ and WS₂ monolayers Permalink

S. Mahendran, J. Carrete, A. Isacsson, G. K. H. Madsen, and P. Erhart
Journal of Physical Chemistry C 128, 1709 (2024)

Vibrational signatures for the identification of single-photon emitters in hexagonal boron nitride Permalink

C. Linderälv, W. Wieczorek, and P. Erhart
Physical Review B 103, 115421 (2021)

Photoluminescence line shapes for color centers in silicon carbide from density functional theory calculations Permalink

A. Hashemi, C. Linderälv, A. V. Krasheninnikov, T. Ala-Nissilä, P. Erhart, and H. Komsa
Physical Review B 103, 125203 (2021)

To every rule there is an exception: A rational extension of Loewenstein’s rule Permalink

M. Fant, M. Ångqvist, A. Hellman, and P. Erhart
Angewandte Chemie - International Edition 60, 5132 (2021)

Luminescence quenching via deep defect states: A recombination pathway via oxygen vacancies in Ce-doped YAG Permalink

C. Linderälv, D. Åberg, and P. Erhart
Chemistry of Materials 33, 73 (2021)

Small Electron Polarons in CsPbBr₃: Competition between Electron Localization and Delocalization Permalink

N. Österbacka, P. Erhart, S. Falletta, A. Pasquarello, and J. Wiktor
Chemistry of Materials 32, 8393 (2020)

Defects from phonons: Atomic transport by concerted motion in simple crystalline metals Permalink

E. Fransson and P. Erhart
Acta Materialia 196, 770 (2020)

Local vibrational modes of Si vacancy spin qubits in SiC Permalink

Z. Shang, A. Hashemi, Y. Berencén, H. Komsa, P. Erhart, S. Zhou, M. Helm, A. V. Krasheninnikov, and G. V. Astakhov
Physical Review B 101, 144109 (2020)

Vibrationally induced color shift tuning of photoluminescence in Ce³⁺-doped garnet phosphors Permalink

Y. Lin, P. Erhart, and M. Karlsson
Journal of Materials Chemistry C 7, 12926 (2019)

Effect of local chemistry and structure on thermal transport in doped GaAs Permalink

A. Kundu, F. Otte, J. Carrete, P. Erhart, W. Li, N. Mingo, and G. K. H. Madsen
Physical Review Materials 3, 094602 (2019)

New insights on the nature of impurity levels in V-doped In₂S₃: why is it impossible to obtain a metallic intermediate band? Permalink

E. Ghorbani, P. Erhart, and K. Albe
Journal of Materials Chemistry A 7, 7745 (2019)

Understanding the Interactions between Vibrational Modes and Excited State Relaxation in Y_3-xCe_xAl₅O₁₂: Design Principles for Phosphors Based on 5d-4f Transitions Permalink

Y. Lin, P. Erhart, M. Bettinelli, N. C. George, S. F. Parker, and M. Karlsson
Chemistry of Materials 30, 1865 (2018)

A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides Permalink

C. Linderälv, A. Lindman, and P. Erhart
Journal of Physical Chemistry Letters 9, 222 (2018)

Mechanism of Re precipitation in irradiated W-Re alloys from kinetic Monte Carlo simulations Permalink

C. Huang, L. Gharaee, Y. Zhao, P. Erhart, and J. Marian
Physical Review B 96, 094108 (2017)

The role of interstitial binding in radiation induced segregation in W-Re alloys Permalink

L. Gharaee, J. Marian, and P. Erhart
Journal of Applied Physics 120, 025901 (2016)

Reversible metal-insulator transition of Ar-irradiated LaAlO₃/SrTiO₃ interfaces Permalink

P. P. Aurino, A. Kalabukhov, N. Tuzla, E. Olsson, A. Klein, P. Erhart, Y. A. Boikov, I. T. Serenkov, V. I. Sakharov, T. Claeson, and D. Winkler
Physical Review B 92, 155130 (2015)

Variational polaron self-interaction-corrected total-energy functional for charge excitations in insulators Permalink

B. Sadigh, P. Erhart, and D. Åberg
Physical Review B 92, 31362 (2015)

Implications of the band gap problem on oxidation and hydration in acceptor-doped barium zirconate Permalink

A. Lindman, P. Erhart, and G. Wahnström
Physical Review B 91, 245114 (2015)

First-principles study of codoping in lanthanum bromide Permalink

P. Erhart, B. Sadigh, A. Schleife, and D. Åberg
Physical Review B 91, 165206 (2015)

Dopants and dopant-vacancy complexes in tetragonal lead titanate: A systematic first principles study Permalink

P. Erhart and K. Albe
Computational Materials Science 103, 224 (2015)

A first-principles investigation of interstitial defects in dilute tungsten alloys Permalink

L. Gharaee and P. Erhart
Journal of Nuclear Materials 467, 448 (2015)

Efficacy of the DFT+U formalism for modeling hole polarons in perovskite oxides Permalink

P. Erhart, A. Klein, D. Åberg, and B. Sadigh
Physical Review B 90, 14980 (2014)

Origin of resolution enhancement by co-doping of scintillators: Insight from electronic structure calculations Permalink

D. Åberg, B. Sadigh, A. Schleife, and P. Erhart
Applied Physics Letters 104, 211908 (2014)

Surface potential at a ferroelectric grain due to asymmetric screening of depolarization fields Permalink

Y. A. Genenko, O. Hirsch, and P. Erhart
Journal of Applied Physics 115, 104102 (2014)

Formation and switching of defect dipoles in acceptor-doped lead titanate: A kinetic model based on first-principles calculations Permalink

P. Erhart, P. Träskelin, and K. Albe
Physical Review B 88, 10311 (2013)

Contributions of point defects, chemical disorder, and thermal vibrations to electronic properties of Cd_1-xZn_xTe alloys Permalink

D. Åberg, P. Erhart, and V. Lordi
Physical Review B 88, 19073 (2013)

A first-principles study of helium storage in oxides and at oxide-iron interfaces Permalink

P. Erhart
Journal of Applied Physics 111, 113502 (2012)

Potential barrier at the ferroelectric grain boundary due to asymmetric screening of depolarization fields Permalink

Y. A. Genenko, O. Hirsch, and P. Erhart
Applications of Ferroelectrics held jointly with 2012 European Conference on the Applications of Polar Dielectrics and 2012 International Symposium Piezoresponse Force Microscopy and Nanoscale Phenomena in Polar Materials (ISAF/ECAPD/PFM), 2012 International Symposium (2012)

Calculation of the substitutional fraction of ion-implanted He in an α-Fe target Permalink

P. Erhart and J. Marian
Journal of Nuclear Materials 414, 426 (2011)

Theory-guided growth of aluminum antimonide single crystals with optimal properties for radiation detection Permalink

P. Erhart, D. Åberg, B. W. Sturm, K. Wu, and V. Lordi
Applied Physics Letters 97, 142104 (2010)

Extrinsic point defects in aluminum antimonide Permalink

P. Erhart, D. Åberg, and V. Lordi
Physical Review B 81, 195216 (2010)

Charge carrier scattering by defects in semiconductors Permalink

V. Lordi, P. Erhart, and D. Åberg
Physical Review B 81, 235204 (2010)

Geometry, electronic structure and thermodynamic stability of intrinsic point defects in indium oxide Permalink

P. Agoston, P. Erhart, A. Klein, and K. Albe
Journal of Physics: Condensed Matter 21, 455801 (2009)

Modeling the electrical conductivity in BaTiO₃ on the basis of first-principles calculations Permalink

P. Erhart and K. Albe
Journal of Applied Physics 104, 18637 (2008)

Intrinsic point defects in aluminum antimonide Permalink

D. Åberg, P. Erhart, A. J. Williamson, and V. Lordi
Physical Review B 77, 165206 (2008)

Defect-dipole formation in copper-doped PbTiO₃ ferroelectrics Permalink

R. Eichel, P. Erhart, P. Träskelin, K. Albe, H. Kungl, and M. J. Hoffmann
Physical Review Letters 100, 095504 (2008)

Thermodynamics of mono- and di-vacancies in barium titanate Permalink

P. Erhart and K. Albe
Journal of Applied Physics 102, 084111 (2007)

First principles calculation of point defects and mobility degradation in bulk AlSb for radiation detection application Permalink

V. Lordi, D. Åberg, P. Erhart, and K. J. Wu
Proceedings of the SPIE 6706, doi:10.1117/12.739117 (2007)

Association of oxygen vacancies with impurity metal ions in lead titanate Permalink

P. Erhart, R. Eichel, P. Träskelin, and K. Albe
Physical Review B 76, 174116 (2007)

First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide Permalink

P. Erhart and K. Albe
Physical Review B 73, 115207 (2006)

First-principles study of intrinsic point defects in ZnO: role of band structure, volume relaxation and finite size effects Permalink

P. Erhart, K. Albe, and A. Klein
Physical Review B 73, 205203 (2006)

Diffusion of zinc vacancies and interstitials in zinc oxide Permalink

P. Erhart and K. Albe
Applied Physics Letters 88, 201918 (2006)

First-principles study of the structure and stability of oxygen defects in zinc oxide Permalink

P. Erhart, A. Klein, and K. Albe
Physical Review B 72, 085213 (2005)

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interatomic potential

General-purpose machine-learned potential for 16 elemental metals and their alloys Permalink

K. Song, R. Zhao, J. Liu, Y. Wang, E. Lindgren, Y. Wang, S. Chen, K. Xu, T. Liang, P. Ying, N. Xu, Z. Zhao, J. Shi, J. Wang, S. Lyu, Z. Zeng, S. Liang, H. Dong, L. Sun, Y. Chen, Z. Zhang, W. Guo, P. Qian, J. Sun, P. Erhart, T. Ala-Nissila, Y. Su, and Z. Fan
Nature Communications 15, 10208 (2024)

Untangling the Raman spectrum of cubic and tetragonal BaZrO₃ Permalink

P. Rosander, E. Fransson, N. Österbacka, P. Erhart, and G. Wahnström
arXiv:2409.16161 (2024)

Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials Permalink

P. Ying, W. Zhou, L. Svensson, E. Berger, E. Fransson, F. Eriksson, K. Xu, T. Liang, J. Xu, B. Song, S. Chen, P. Erhart, and Z. Fan
arXiv:2409.04430 (2024)

Optical line shapes of color centers in solids from classical autocorrelation functions Permalink

C. Linderälv, N. Österbacka, J. Wiktor, and P. Erhart
arXiv:2408.06908 (2024)

Impact of Organic Spacers and Dimensionality on Templating of Halide Perovskites Permalink

E. Fransson, J. Wiktor, and P. Erhart
ACS Energy Letters 9, 3947 (2024)

Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra Permalink

N. Xu, P. Rosander, C. Schäfer, E. Lindgren, N. Österbacka, M. Fang, W. Chen, Y. He, Z. Fan, and P. Erhart
Journal of Chemical Theory and Computation 20, 3273 (2024)

calorine: A Python package for constructing and sampling neuroevolution potential models Permalink

E. Lindgren, J. M. Rahm, E. Fransson, F. Eriksson, N. Österbacka, Z. Fan, and P. Erhart
Journal of Open Source Software 9, 6264 (2024)

Machine Learning for Polaritonic Chemistry: Accessing chemical kinetics Permalink

C. Schäfer, J. Fojt, E. Lindgren, and P. Erhart
Journal of the American Chemical Society 146, 5402 (2024)

Understanding correlations in BaZrO₃: Structure and dynamics on the nano-scale Permalink

E. Fransson, P. Rosander, P. Erhart, and G. Wahnström
Chemistry of Materials 36, 514 (2024)

Tuning the through-plane lattice thermal conductivity in van-der-Waals structures through rotational (dis)ordering Permalink

F. Eriksson, E. Fransson, C. Linderälv, Z. Fan, and P. Erhart
ACS Nano 17, 25565 (2023)

Revealing the free energy landscape of halide perovskites: Metastability and transition characters in CsPbBr₃ and MAPbI₃ Permalink

E. Fransson, J. M. Rahm, J. Wiktor, and P. Erhart
Chemistry of Materials 35, 8229 (2023)

Phase transitions in inorganic halide perovskites from machine-learned potentials Permalink

E. Fransson, J. Wiktor, and P. Erhart
Journal of Physical Chemistry C 127, 13773 (2023)

Limits of the phonon quasi-particle picture at the cubic-to-tetragonal phase transition in halide perovskites Permalink

E. Fransson, P. Rosander, F. Eriksson, J. M. Rahm, T. Tadano, and P. Erhart
Communications Physics 6, 173 (2023)

Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations Permalink

J. Wiktor, E. Fransson, D. Kubicki, and P. Erhart
Chemistry of Materials 35, 6737 (2023)

GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations Permalink

Z. Fan, Y. Wang, P. Ying, K. Song, J. Wang, Y. Wang, Z. Zeng, K. Xu, E. Lindgren, J. M. Rahm, A. J. Gabourie, J. Liu, H. Dong, J. Wu, Y. Chen, Z. Zhong, J. Sun, P. Erhart, Y. Su, and T. Ala-Nissila
Journal of Chemical Physics 157, 114801 (2022)

Efficient calculation of the lattice thermal conductivity by atomistic simulations with ab-initio accuracy Permalink

J. Brorsson, A. Hashemi, Z. Fan, E. Fransson, F. Eriksson, T. Ala-Nissila, A. V. Krasheninnikov, H. Komsa, and P. Erhart
Advanced Theory and Simulations 4, 2100217 (2021)

Efficient construction of linear models in materials modeling and applications to force constant expansions Permalink

E. Fransson, F. Eriksson, and P. Erhart
npj Computational Materials 6, 135 (2020)

Defects from phonons: Atomic transport by concerted motion in simple crystalline metals Permalink

E. Fransson and P. Erhart
Acta Materialia 196, 770 (2020)

icet - A Python library for constructing and sampling alloy cluster expansions Permalink

M. Ångqvist, W. A. Muñoz, J. M. Rahm, E. Fransson, C. Durniak, P. Rozyczko, T. H. Rod, and P. Erhart
Advanced Theory and Simulations 2, 1900015 (2019)

The hiphive package for the extraction of high-order force constants by machine learning Permalink

F. Eriksson, E. Fransson, and P. Erhart
Advanced Theory and Simulations 2, 1800184 (2019)

Understanding Chemical Ordering in Bimetallic Nanoparticles from Atomic Scale Simulations: The Competition between Bulk, Surface and Strain Permalink

J. M. Rahm and P. Erhart
Journal of Physical Chemistry C 122, 28439 (2018)

Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size Permalink

J. M. Rahm and P. Erhart
Nano Letters 17, 5775 (2017)

Atomicrex - a general purpose tool for the construction of atomic interaction models Permalink

A. Stukowski, E. Fransson, M. Mock, and P. Erhart
Modelling and Simulation in Materials Science and Engineering 25, 23043 (2017)

Calculations of excess free energies of precipitates via direct thermodynamic integration across phase boundaries Permalink

B. Sadigh and P. Erhart
Physical Review B 86, 134204 (2012)

Interatomic potentials for the Be-C-H system Permalink

C. Björkas, N. Juslin, H. Timko, K. Vörtler, K. Nordlund, K. Henriksson, and P. Erhart
Journal of Physics: Condensed Matter 21, 445002 (2009)

Efficient implementation of the concentration-dependent embedded atom method for molecular dynamics and Monte-Carlo simulations Permalink

A. Stukowski, B. Sadigh, P. Erhart, and A. Caro
Modelling and Simulation in Materials Science and Engineering 17, 31237 (2009)

Composition-dependent interatomic potentials: A systematic approach to modelling multicomponent alloys Permalink

B. Sadigh, P. Erhart, A. Stukowski, and A. Caro
Philosophical Magazine 89, 3371 (2009)

Thermodynamics of L1₀ ordering in FePt nanoparticles studied by Monte Carlo simulations based on an analytic bond-order potential Permalink

M. Müller, P. Erhart, and K. Albe
Physical Review B 76, 155412 (2007)

Analytic bond-order potential for bcc and fcc iron - comparison with established embedded-atom method potentials Permalink

M. Müller, P. Erhart, and K. Albe
Journal of Physics: Condensed Matter 19, 326220 (2007)

Analytic bond-order potential for atomistic simulations of zinc oxide Permalink

P. Erhart, N. Juslin, O. Goy, K. Nordlund, R. Müller, and K. Albe
Journal of Physics: Condensed Matter 18, 6585 (2006)

Molecular Dynamics Simulations of Gas Phase Condensation of Silicon Carbide Nanoparticles Permalink

P. Erhart and K. Albe
Advanced Engineering Materials 10, 937 (2005)

Atomistic modeling of shock-induced void collapse in copper Permalink

L. P. Dávila, P. Erhart, E. M. Bringa, M. A. Meyers, V. A. Lubarda, M. S. Schneider, R. Becker, and M. Kumar
Applied Physics Letters 86, 161902 (2005)

Analytical interatomic potential for modeling nonequilibrium processes in the W-C-H system Permalink

N. Juslin, P. Erhart, P. Träskelin, J. Nord, K. Henriksson, E. Salonen, K. Nordlund, and K. Albe
Journal of Applied Physics 98, 123520 (2005)

Analytical Potential for Atomistic Simulations of Silicon and Silicon Carbide Permalink

P. Erhart and K. Albe
Physical Review B 71, 14985 (2005)

The role of thermostats in modeling vapor phase condensation of silicon nanoparticles Permalink

P. Erhart and K. Albe
Applied Surface Science 226, 12 (2004)

Atomistic shock Hugoniot simulation of single-crystal copper Permalink

E. M. Bringa, J. U. Cazamias, P. Erhart, J. Stölken, N. Tanushev, B. D. Wirth, R. E. Rudd, and M. J. Caturla
Journal of Applied Physics 96, 3793 (2004)

Modelling of compound semiconductors: Analytical bond-order potential for gallium, nitrogen and gallium nitride Permalink

J. Nord, K. Albe, P. Erhart, and K. Nordlund
Journal of Physics: Condensed Matter 15, 5649 (2003)

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molecular dynamics

Untangling the Raman spectrum of cubic and tetragonal BaZrO₃ Permalink

P. Rosander, E. Fransson, N. Österbacka, P. Erhart, and G. Wahnström
arXiv:2409.16161 (2024)

Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials Permalink

P. Ying, W. Zhou, L. Svensson, E. Berger, E. Fransson, F. Eriksson, K. Xu, T. Liang, J. Xu, B. Song, S. Chen, P. Erhart, and Z. Fan
arXiv:2409.04430 (2024)

Optical line shapes of color centers in solids from classical autocorrelation functions Permalink

C. Linderälv, N. Österbacka, J. Wiktor, and P. Erhart
arXiv:2408.06908 (2024)

Impact of Organic Spacers and Dimensionality on Templating of Halide Perovskites Permalink

E. Fransson, J. Wiktor, and P. Erhart
ACS Energy Letters 9, 3947 (2024)

Quantitative predictions of the thermal conductivity in transition metal dichalcogenides: Impact of point defects in MoS₂ and WS₂ monolayers Permalink

S. Mahendran, J. Carrete, A. Isacsson, G. K. H. Madsen, and P. Erhart
Journal of Physical Chemistry C 128, 1709 (2024)

Understanding correlations in BaZrO₃: Structure and dynamics on the nano-scale Permalink

E. Fransson, P. Rosander, P. Erhart, and G. Wahnström
Chemistry of Materials 36, 514 (2024)

Tuning the through-plane lattice thermal conductivity in van-der-Waals structures through rotational (dis)ordering Permalink

F. Eriksson, E. Fransson, C. Linderälv, Z. Fan, and P. Erhart
ACS Nano 17, 25565 (2023)

Revealing the free energy landscape of halide perovskites: Metastability and transition characters in CsPbBr₃ and MAPbI₃ Permalink

E. Fransson, J. M. Rahm, J. Wiktor, and P. Erhart
Chemistry of Materials 35, 8229 (2023)

Phase transitions in inorganic halide perovskites from machine-learned potentials Permalink

E. Fransson, J. Wiktor, and P. Erhart
Journal of Physical Chemistry C 127, 13773 (2023)

Limits of the phonon quasi-particle picture at the cubic-to-tetragonal phase transition in halide perovskites Permalink

E. Fransson, P. Rosander, F. Eriksson, J. M. Rahm, T. Tadano, and P. Erhart
Communications Physics 6, 173 (2023)

Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations Permalink

J. Wiktor, E. Fransson, D. Kubicki, and P. Erhart
Chemistry of Materials 35, 6737 (2023)

Extremely anisotropic van der Waals thermal conductors Permalink

S. E. Kim, F. Mujid, A. Rai, F. Eriksson, J. Suh, P. Poddar, A. Ray, C. Park, E. Fransson, Y. Zhong, D. A. Muller, P. Erhart, D. G. Cahill, and J. Park
Nature 597, 660 (2021)

Dynasor - A tool for extracting dynamical structure factors and current correlation functions from molecular dynamics simulations Permalink

E. Fransson, M. Slabanja, P. Erhart, and G. Wahnström
Advanced Theory and Simulations 4, 2000240 (2021)

Small Electron Polarons in CsPbBr₃: Competition between Electron Localization and Delocalization Permalink

N. Österbacka, P. Erhart, S. Falletta, A. Pasquarello, and J. Wiktor
Chemistry of Materials 32, 8393 (2020)

Defects from phonons: Atomic transport by concerted motion in simple crystalline metals Permalink

E. Fransson and P. Erhart
Acta Materialia 196, 770 (2020)

Molecular dynamics simulations of shock-induced plasticity in tantalum Permalink

D. Tramontina, P. Erhart, T. Germann, J. Hawreliak, A. Higginbotham, N. Park, R. Ravelo, A. Stukowski, M. Suggit, Y. Tang, J. Wark, and E. Bringa
High Energy Density Physics 10, 9 (2014)

Molecular dynamics simulations of shock-induced deformation twinning of a body-centered-cubic metal Permalink

A. Higginbotham, M. J. Suggit, E. M. Bringa, P. Erhart, J. A. Hawreliak, G. Mogni, N. Park, B. A. Remington, and J. S. Wark
Physical Review B 88, 104105 (2013)

Thermodynamic and mechanical properties of copper precipitates in α-iron from atomistic simulations Permalink

P. Erhart, J. Marian, and B. Sadigh
Physical Review B 88, 10318 (2013)

Low-Temperature Criticality of Martensitic Transformations of Cu Nanoprecipitates in α-Fe Permalink

P. Erhart and B. Sadigh
Physical Review Letters 111, 11201 (2013)

Calculations of excess free energies of precipitates via direct thermodynamic integration across phase boundaries Permalink

B. Sadigh and P. Erhart
Physical Review B 86, 134204 (2012)

Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys Permalink

B. Sadigh, P. Erhart, A. Stukowski, A. Caro, E. Martinez, and L. Zepeda-Ruiz
Physical Review B 85, 184203 (2012)

Phonon instabilities in uniaxially compressed fcc metals as seen in molecular dynamics simulations Permalink

G. Kimminau, P. Erhart, E. M. Bringa, B. Remington, and J. S. Wark
Physical Review B 81, 092102 (2010)

The influence of short range order on the thermodynamics of Fe-Cr alloys Permalink

G. Bonny, P. Erhart, A. Caro, R. C. Pasianot, L. Malerba, and M. Caro
Modelling and Simulation in Materials Science and Engineering 17, 10758 (2009)

Interatomic potentials for the Be-C-H system Permalink

C. Björkas, N. Juslin, H. Timko, K. Vörtler, K. Nordlund, K. Henriksson, and P. Erhart
Journal of Physics: Condensed Matter 21, 445002 (2009)

Efficient implementation of the concentration-dependent embedded atom method for molecular dynamics and Monte-Carlo simulations Permalink

A. Stukowski, B. Sadigh, P. Erhart, and A. Caro
Modelling and Simulation in Materials Science and Engineering 17, 31237 (2009)

Molecular dynamics simulations of shock compression of nickel: From monocrystals to nanocrystals Permalink

H. N. Jarmakani, E. M. Bringa, P. Erhart, B. A. Remington, Y. M. Wang, N. Q. Vo, and M. A. Meyers
Acta Materialia 56, 5584 (2008)

Molecular dynamics simulations of hydrogen bombardment of tungsten carbide surfaces Permalink

P. Träskelin, N. Juslin, P. Erhart, and K. Nordlund
Physical Review B 75, 174113 (2007)

Analytic bond-order potential for bcc and fcc iron - comparison with established embedded-atom method potentials Permalink

M. Müller, P. Erhart, and K. Albe
Journal of Physics: Condensed Matter 19, 326220 (2007)

Molecular Dynamics Simulations of Gas Phase Condensation of Silicon Carbide Nanoparticles Permalink

P. Erhart and K. Albe
Advanced Engineering Materials 10, 937 (2005)

Atomistic modeling of shock-induced void collapse in copper Permalink

L. P. Dávila, P. Erhart, E. M. Bringa, M. A. Meyers, V. A. Lubarda, M. S. Schneider, R. Becker, and M. Kumar
Applied Physics Letters 86, 161902 (2005)

Atomistic mechanism of shock-induced void collapse in nanoporous metals Permalink

P. Erhart, E. M. Bringa, M. Kumar, and K. Albe
Physical Review B 72, 21572 (2005)

Analytical interatomic potential for modeling nonequilibrium processes in the W-C-H system Permalink

N. Juslin, P. Erhart, P. Träskelin, J. Nord, K. Henriksson, E. Salonen, K. Nordlund, and K. Albe
Journal of Applied Physics 98, 123520 (2005)

Analytical Potential for Atomistic Simulations of Silicon and Silicon Carbide Permalink

P. Erhart and K. Albe
Physical Review B 71, 14985 (2005)

The role of thermostats in modeling vapor phase condensation of silicon nanoparticles Permalink

P. Erhart and K. Albe
Applied Surface Science 226, 12 (2004)

Atomistic shock Hugoniot simulation of single-crystal copper Permalink

E. M. Bringa, J. U. Cazamias, P. Erhart, J. Stölken, N. Tanushev, B. D. Wirth, R. E. Rudd, and M. J. Caturla
Journal of Applied Physics 96, 3793 (2004)

Modelling of compound semiconductors: Analytical bond-order potential for gallium, nitrogen and gallium nitride Permalink

J. Nord, K. Albe, P. Erhart, and K. Nordlund
Journal of Physics: Condensed Matter 15, 5649 (2003)

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oxide

Untangling the Raman spectrum of cubic and tetragonal BaZrO₃ Permalink

P. Rosander, E. Fransson, N. Österbacka, P. Erhart, and G. Wahnström
arXiv:2409.16161 (2024)

Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials Permalink

P. Ying, W. Zhou, L. Svensson, E. Berger, E. Fransson, F. Eriksson, K. Xu, T. Liang, J. Xu, B. Song, S. Chen, P. Erhart, and Z. Fan
arXiv:2409.04430 (2024)

Understanding correlations in BaZrO₃: Structure and dynamics on the nano-scale Permalink

E. Fransson, P. Rosander, P. Erhart, and G. Wahnström
Chemistry of Materials 36, 514 (2024)

To every rule there is an exception: A rational extension of Loewenstein’s rule Permalink

M. Fant, M. Ångqvist, A. Hellman, and P. Erhart
Angewandte Chemie - International Edition 60, 5132 (2021)

Luminescence quenching via deep defect states: A recombination pathway via oxygen vacancies in Ce-doped YAG Permalink

C. Linderälv, D. Åberg, and P. Erhart
Chemistry of Materials 33, 73 (2021)

Vibrationally induced color shift tuning of photoluminescence in Ce³⁺-doped garnet phosphors Permalink

Y. Lin, P. Erhart, and M. Karlsson
Journal of Materials Chemistry C 7, 12926 (2019)

Understanding the Interactions between Vibrational Modes and Excited State Relaxation in Y_3-xCe_xAl₅O₁₂: Design Principles for Phosphors Based on 5d-4f Transitions Permalink

Y. Lin, P. Erhart, M. Bettinelli, N. C. George, S. F. Parker, and M. Karlsson
Chemistry of Materials 30, 1865 (2018)

A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides Permalink

C. Linderälv, A. Lindman, and P. Erhart
Journal of Physical Chemistry Letters 9, 222 (2018)

Atomicrex - a general purpose tool for the construction of atomic interaction models Permalink

A. Stukowski, E. Fransson, M. Mock, and P. Erhart
Modelling and Simulation in Materials Science and Engineering 25, 23043 (2017)

Polaronic contributions to oxidation and hole conductivity in acceptor-doped BaZrO₃ Permalink

A. Lindman, P. Erhart, and G. Wahnström
Physical Review B 94, 31364 (2016)

Reversible metal-insulator transition of Ar-irradiated LaAlO₃/SrTiO₃ interfaces Permalink

P. P. Aurino, A. Kalabukhov, N. Tuzla, E. Olsson, A. Klein, P. Erhart, Y. A. Boikov, I. T. Serenkov, V. I. Sakharov, T. Claeson, and D. Winkler
Physical Review B 92, 155130 (2015)

Implications of the band gap problem on oxidation and hydration in acceptor-doped barium zirconate Permalink

A. Lindman, P. Erhart, and G. Wahnström
Physical Review B 91, 245114 (2015)

Dopants and dopant-vacancy complexes in tetragonal lead titanate: A systematic first principles study Permalink

P. Erhart and K. Albe
Computational Materials Science 103, 224 (2015)

Efficacy of the DFT+U formalism for modeling hole polarons in perovskite oxides Permalink

P. Erhart, A. Klein, D. Åberg, and B. Sadigh
Physical Review B 90, 14980 (2014)

Surface potential at a ferroelectric grain due to asymmetric screening of depolarization fields Permalink

Y. A. Genenko, O. Hirsch, and P. Erhart
Journal of Applied Physics 115, 104102 (2014)

Intrinsic energy band alignment of functional oxides Permalink

S. Li, F. Chen, R. Schafranek, T. Bayer, K. Rachut, A. Fuchs, S. Siol, M. Weidner, V. Pfeifer, J. Morasch, C. Ghinea, E. Arveux, R. Günzler, J. Gassmann, C. Körber, Y. Gassenbauer, F. Säuberlich, G. V. Rao, S. Payan, M. Maglione, C. Chirila, L. Pintilie, L. Jia, K. Ellmer, M. Naderer, K. Reichmann, U. Böttger, R. Frunza, H. Uršič, B. Malič, W. Wu, P. Erhart, and A. Klein
physica status solidi - rapid research letters 8, 571 (2014)

Energy Band Alignment between Anatase and Rutile TiO₂ Permalink

V. Pfeifer, P. Erhart, S. Li, K. Rachut, J. Morasch, J. Brötz, P. Reckers, T. Mayer, S. Rühle, A. Zaban, I. Mora Seró, J. Bisquert, W. Jaegermann, and A. Klein
Journal of Physical Chemistry Letters 4, 4182 (2013)

Formation and switching of defect dipoles in acceptor-doped lead titanate: A kinetic model based on first-principles calculations Permalink

P. Erhart, P. Träskelin, and K. Albe
Physical Review B 88, 10311 (2013)

A first-principles study of helium storage in oxides and at oxide-iron interfaces Permalink

P. Erhart
Journal of Applied Physics 111, 113502 (2012)

Potential barrier at the ferroelectric grain boundary due to asymmetric screening of depolarization fields Permalink

Y. A. Genenko, O. Hirsch, and P. Erhart
Applications of Ferroelectrics held jointly with 2012 European Conference on the Applications of Polar Dielectrics and 2012 International Symposium Piezoresponse Force Microscopy and Nanoscale Phenomena in Polar Materials (ISAF/ECAPD/PFM), 2012 International Symposium (2012)

Batteryless Chemical Detection with Semiconductor Nanowires Permalink

X. Wang, Y. Wang, D. Aberg, P. Erhart, N. Misra, A. Noy, A. Hamza, and J. Yang
Advanced Materials 23, 117 (2011)

First-Principles Calculations of the Urbach Tail in the Optical Absorption Spectra of Silica Glass Permalink

B. Sadigh, P. Erhart, D. Åberg, A. Trave, E. Schwegler, and J. Bude
Physical Review Letters 106, 12033 (2011)

Geometry, electronic structure and thermodynamic stability of intrinsic point defects in indium oxide Permalink

P. Agoston, P. Erhart, A. Klein, and K. Albe
Journal of Physics: Condensed Matter 21, 455801 (2009)

Modeling the electrical conductivity in BaTiO₃ on the basis of first-principles calculations Permalink

P. Erhart and K. Albe
Journal of Applied Physics 104, 18637 (2008)

Defect-dipole formation in copper-doped PbTiO₃ ferroelectrics Permalink

R. Eichel, P. Erhart, P. Träskelin, K. Albe, H. Kungl, and M. J. Hoffmann
Physical Review Letters 100, 095504 (2008)

Thermodynamics of mono- and di-vacancies in barium titanate Permalink

P. Erhart and K. Albe
Journal of Applied Physics 102, 084111 (2007)

Band structure of indium oxide: Indirect versus direct band gap Permalink

P. Erhart, A. Klein, R. G. Egdell, and K. Albe
Physical Review B 75, 153205 (2007)

Association of oxygen vacancies with impurity metal ions in lead titanate Permalink

P. Erhart, R. Eichel, P. Träskelin, and K. Albe
Physical Review B 76, 174116 (2007)

First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide Permalink

P. Erhart and K. Albe
Physical Review B 73, 115207 (2006)

First-principles study of intrinsic point defects in ZnO: role of band structure, volume relaxation and finite size effects Permalink

P. Erhart, K. Albe, and A. Klein
Physical Review B 73, 205203 (2006)

Diffusion of zinc vacancies and interstitials in zinc oxide Permalink

P. Erhart and K. Albe
Applied Physics Letters 88, 201918 (2006)

Analytic bond-order potential for atomistic simulations of zinc oxide Permalink

P. Erhart, N. Juslin, O. Goy, K. Nordlund, R. Müller, and K. Albe
Journal of Physics: Condensed Matter 18, 6585 (2006)

First-principles study of the structure and stability of oxygen defects in zinc oxide Permalink

P. Erhart, A. Klein, and K. Albe
Physical Review B 72, 085213 (2005)

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experiment

Investigating the missing-wedge problem in small-angle X-ray scattering tensor tomography across real and reciprocal space Permalink

L. C. Nielsen, T. Tänzer, I. Rodriguez-Fernandez, P. Erhart, and M. Liebi
Journal of Synchrotron Radiation 31, 1327 (2024)

Small-angle scattering tensor tomography algorithm for robust reconstruction of complex textures Permalink

L. C. Nielsen, P. Erhart, M. Guizar-Sicairos, and M. Liebi
Acta Crystallographica A79, 515 (2023)

Storing energy with molecular photoisomers Permalink

Z. Wang, P. Erhart, T. Li, Z. Zhang, D. Sampedro, Z. Hu, H. A. Wegner, O. Brummel, J. Libuda, M. B. Nielsen, and K. Moth-Poulsen
Joule 5, 3116 (2021)

Investigating the Chemical Ordering in Quaternary Clathrate Ba₈Al_xGa_16-xGe₃₀ Permalink

Y. Zhang, J. Brorsson, T. Kamiyama, T. Saito, P. Erhart, and A. E. C. Palmqvist
Inorganic Chemistry 60, 16977 (2021)

Extremely anisotropic van der Waals thermal conductors Permalink

S. E. Kim, F. Mujid, A. Rai, F. Eriksson, J. Suh, P. Poddar, A. Ray, C. Park, E. Fransson, Y. Zhong, D. A. Muller, P. Erhart, D. G. Cahill, and J. Park
Nature 597, 660 (2021)

Vitrification of octonary perylene mixtures with ultralow fragility Permalink

S. Hultmark, A. Cravcenco, K. Kushwaha, S. Mallick, P. Erhart, K. Börjesson, and C. Müller
Science Advances 7, eabi4659 (2021)

Order–Disorder Transition in Inorganic Clathrates Controls Electrical Transport Properties Permalink

J. Brorsson, Y. Zhang, A. E. C. Palmqvist, and P. Erhart
Chemistry of Materials 33, 4500 (2021)

Understanding Interactions Driving the Template-Directed Self-Assembly of Colloidal Nanoparticles at Surfaces Permalink

J. Eklöf-Österberg, J. Löfgren, P. Erhart, and K. Moth-Poulsen
Journal of Physical Chemistry C 124, 4660 (2020)

Optimizing photon upconversion by decoupling excimer formation and triplet triplet annihilation Permalink

C. Ye, V. Gray, K. Kushwaha, S. K. Singh, P. Erhart, and K. Börjesson
Physical Chemistry Chemical Physics 22, 1715 (2020)

Solvent Effects on the Absorption Profile, Kinetic Stability, and Photoisomerization Process of the Norbornadiene-Quadricyclanes System Permalink

M. Quant, A. Hamrin, A. Lennartson, P. Erhart, and K. Moth-Poulsen
Journal of Physical Chemistry C 123, 7081 (2019)

A Record Chromophore Density in High-Entropy Liquids of Two Low-Melting Perylenes: A New Strategy for Liquid Chromophores Permalink

K. Kushwaha, L. Yu, K. Stranius, S. K. Singh, S. Hultmark, M. N. Iqbal, L. Eriksson, E. Johnston, P. Erhart, C. Müller, and K. Börjesson
Advanced Science 6, 1801650 (2019)

Dithiafulvene derivatized donor-acceptor norbornadienes with redshifted absorption Permalink

M. Mansø, M. D. Kilde, S. K. Singh, P. Erhart, K. Moth-Poulsen, and M. Brøndsted Nielsen
Physical Chemistry Chemical Physics 21, 3092 (2019)

Balancing Scattering Channels: A Panoscopic Approach toward Zero Temperature Coefficient of Resistance Using High-Entropy Alloys Permalink

S. Shafeie, S. Guo, P. Erhart, Q. Hu, and A. Palmqvist
Advanced Materials 31, 1805392 (2018)

Electric-field-controlled reversible order-disorder switching of a metal tip surface Permalink

L. de Knoop, M. J. Kuisma, J. Löfgren, K. Lodewijks, M. Thuvander, P. Erhart, A. Dmitriev, and E. Olsson
Physical Review Materials 2, 085006 (2018)

Norbornadiene-based photoswitches with exceptional combination of solar spectrum match and long term energy storage Permalink

M. Jevric, A. U. Petersen, M. Mansø, S. K. Singh, Z. Wang, Ambra, C. Sumby, M. Brøndsted Nielsen, K. Börjesson, P. Erhart, and K. Moth-Poulsen
Chemistry - A European Journal 24, 12767 (2018)

Molecular solar thermal energy storage in photoswitch oligomers increases energy densities and storage times Permalink

M. Mansø, A. U. Petersen, Z. Wang, P. Erhart, M. Brøndsted Nielsen, and K. Moth-Poulsen
Nature Communications 9, 1945 (2018)

Liquid Norbornadiene Photoswitches for Solar Energy Storage Permalink

A. Dreos, Z. Wang, J. Udmark, A. Ström, P. Erhart, K. Börjesson, M. Brøndsted Nielsen, and K. Moth-Poulsen
Advanced Energy Materials 8, 1703401 (2018)

Loss channels in triplet-triplet annihilation photon upconversion: importance of annihilator singlet and triplet surface shapes Permalink

V. Gray, A. Dreos, P. Erhart, B. Albinsson, K. Moth-Poulsen, and M. Abrahamsson
Physical Chemistry Chemical Physics 19, 10931 (2017)

Low Molecular Weight Norbornadiene Derivatives for Molecular Solar-Thermal Energy Storage Permalink

M. Quant, A. Lennartson, A. Dreos, M. Kuisma, P. Erhart, K. Börjesson, and K. Moth-Poulsen
Chemistry - A European Journal 22, 13265 (2016)

High-entropy alloys as high-temperature thermoelectric materials Permalink

S. Shafeie, S. Guo, Q. Hu, H. Fahlquist, P. Erhart, and A. Palmqvist
Journal of Applied Physics 118, 184905 (2015)

Reversible metal-insulator transition of Ar-irradiated LaAlO₃/SrTiO₃ interfaces Permalink

P. P. Aurino, A. Kalabukhov, N. Tuzla, E. Olsson, A. Klein, P. Erhart, Y. A. Boikov, I. T. Serenkov, V. I. Sakharov, T. Claeson, and D. Winkler
Physical Review B 92, 155130 (2015)

High-Entropy Mixtures of Pristine Fullerenes for Solution-Processed Transistors and Solar Cells Permalink

A. D. de Zerio Mendaza, A. Melianas, S. Rossbauer, O. Bäcke, L. Nordstierna, P. Erhart, E. Olsson, T. D. Anthopoulos, O. Inganäs, and C. Müller
Advanced Materials 27, 7325 (2015)

Anisotropic growth of gold nanoparticles using cationic gemini surfactants: effects of structure variations in head and tail groups Permalink

T. Jain, A. R. Tehrani-Bagha, H. Shekhar, R. Crawford, E. Johnson, K. Nørgaard, K. Holmberg, P. Erhart, and K. Moth-Poulsen
Journal of Materials Chemistry C 2, 994 (2014)

Intrinsic energy band alignment of functional oxides Permalink

S. Li, F. Chen, R. Schafranek, T. Bayer, K. Rachut, A. Fuchs, S. Siol, M. Weidner, V. Pfeifer, J. Morasch, C. Ghinea, E. Arveux, R. Günzler, J. Gassmann, C. Körber, Y. Gassenbauer, F. Säuberlich, G. V. Rao, S. Payan, M. Maglione, C. Chirila, L. Pintilie, L. Jia, K. Ellmer, M. Naderer, K. Reichmann, U. Böttger, R. Frunza, H. Uršič, B. Malič, W. Wu, P. Erhart, and A. Klein
physica status solidi - rapid research letters 8, 571 (2014)

Energy Band Alignment between Anatase and Rutile TiO₂ Permalink

V. Pfeifer, P. Erhart, S. Li, K. Rachut, J. Morasch, J. Brötz, P. Reckers, T. Mayer, S. Rühle, A. Zaban, I. Mora Seró, J. Bisquert, W. Jaegermann, and A. Klein
Journal of Physical Chemistry Letters 4, 4182 (2013)

Batteryless Chemical Detection with Semiconductor Nanowires Permalink

X. Wang, Y. Wang, D. Aberg, P. Erhart, N. Misra, A. Noy, A. Hamza, and J. Yang
Advanced Materials 23, 117 (2011)

Theory-guided growth of aluminum antimonide single crystals with optimal properties for radiation detection Permalink

P. Erhart, D. Åberg, B. W. Sturm, K. Wu, and V. Lordi
Applied Physics Letters 97, 142104 (2010)

Defect-dipole formation in copper-doped PbTiO₃ ferroelectrics Permalink

R. Eichel, P. Erhart, P. Träskelin, K. Albe, H. Kungl, and M. J. Hoffmann
Physical Review Letters 100, 095504 (2008)

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nanoparticles

Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators Permalink

J. Fojt, P. Erhart, and C. Schäfer
Nano Letters 24, 11913 (2024)

Origin of Macroscopic Observables of Strongly Coupled Metal Nanoparticle–Molecule Systems from Microscopic Electronic Properties Permalink

M. Bancerek, J. Fojt, P. Erhart, and T. J. Antosiewicz
Journal of Physical Chemistry C 128, 9749 (2024)

Tailoring hot-carrier distributions of plasmonic nanostructures through surface alloying Permalink

J. Fojt, T. P. Rossi, P. V. Kumar, and P. Erhart
ACS Nano 18, 6398 (2024)

Hot-carrier transfer across a nanoparticle-molecule junction: The importance of orbital hybridization and level alignment Permalink

J. Fojt, T. P. Rossi, M. Kuisma, and P. Erhart
Nano Letters 22, 8786 (2022)

Ultrastrong Coupling of a Single Molecule to a Plasmonic Nanocavity: A First-Principles Study Permalink

M. Kuisma, B. Rousseaux, K. M. Czajkowski, T. P. Rossi, T. Shegai, P. Erhart, and T. J. Antosiewicz
ACS Photonics 9, 1065 (2022)

Dipolar coupling of nanoparticle-molecule assemblies: An efficient approach for studying strong coupling Permalink

J. Fojt, T. P. Rossi, T. J. Antosiewicz, M. Kuisma, and P. Erhart
Journal of Chemical Physics 154, 094109 (2021)

Hot-Carrier Generation in Plasmonic Nanoparticles: The Importance of Atomic Structure Permalink

T. P. Rossi, P. Erhart, and M. Kuisma
ACS Nano 14, 9963 (2020)

A Library of Late Transition Metal Alloy Dielectric Functions for Nanophotonic Applications Permalink

J. M. Rahm, C. Tiburski, T. P. Rossi, F. A. A. Nugroho, S. Nilsson, C. Langhammer, and P. Erhart
Advanced Functional Materials 30, 2002122 (2020)

A Computational Assessment of the Efficacy of Halides as Shape-Directing Agents in Nanoparticle Growth Permalink

J. Löfgren, J. M. Rahm, J. Brorsson, and P. Erhart
Physical Review Materials 4, 096001 (2020)

Understanding Interactions Driving the Template-Directed Self-Assembly of Colloidal Nanoparticles at Surfaces Permalink

J. Eklöf-Österberg, J. Löfgren, P. Erhart, and K. Moth-Poulsen
Journal of Physical Chemistry C 124, 4660 (2020)

WulffPack: A Python package for Wulff constructions Permalink

J. M. Rahm and P. Erhart
Journal of Open Source Software 5, 1944 (2020)

Strong plasmon-molecule coupling at the nanoscale revealed by first-principles modeling Permalink

T. P. Rossi, T. Shegai, P. Erhart, and T. J. Antosiewicz
Nature Communications 10, 3336 (2019)

Direct hot-carrier transfer in plasmonic catalysis Permalink

P. V. Kumar, T. P. Rossi, M. Kuisma, P. Erhart, and D. J. Norris
Faraday Discussions 214, 189 (2019)

Plasmon-Induced Direct Hot-Carrier Transfer at Metal-Acceptor Interfaces Permalink

P. V. Kumar, T. P. Rossi, D. Marti-Dafcik, D. Reichmuth, M. Kuisma, P. Erhart, M. J. Puska, and D. J. Norris
ACS Nano 13, 3188 (2019)

Understanding Chemical Ordering in Bimetallic Nanoparticles from Atomic Scale Simulations: The Competition between Bulk, Surface and Strain Permalink

J. M. Rahm and P. Erhart
Journal of Physical Chemistry C 122, 28439 (2018)

Kohn-Sham decomposition in real-time time-dependent density-functional theory: An efficient tool for analyzing plasmonic excitations Permalink

T. P. Rossi, M. Kuisma, M. J. Puska, R. M. Nieminen, and P. Erhart
Journal of Chemical Theory and Computation 13, 4779 (2017)

Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size Permalink

J. M. Rahm and P. Erhart
Nano Letters 17, 5775 (2017)

libvdwxc: A library for exchange-correlation functionals in the vdW-DF family Permalink

A. H. Larsen, M. Kuisma, J. Löfgren, Y. Pouillon, P. Erhart, and P. Hyldgaard
Modelling and Simulation in Materials Science and Engineering 25, 27140 (2017)

Understanding the Phase Diagram of Self-Assembled Monolayers of Alkanethiolates on Gold Permalink

J. Löfgren, H. Grönbeck, K. Moth-Poulsen, and P. Erhart
Journal of Physical Chemistry C 120, 12059 (2016)

Anisotropic growth of gold nanoparticles using cationic gemini surfactants: effects of structure variations in head and tail groups Permalink

T. Jain, A. R. Tehrani-Bagha, H. Shekhar, R. Crawford, E. Johnson, K. Nørgaard, K. Holmberg, P. Erhart, and K. Moth-Poulsen
Journal of Materials Chemistry C 2, 994 (2014)

Thermodynamic and mechanical properties of copper precipitates in α-iron from atomistic simulations Permalink

P. Erhart, J. Marian, and B. Sadigh
Physical Review B 88, 10318 (2013)

Low-Temperature Criticality of Martensitic Transformations of Cu Nanoprecipitates in α-Fe Permalink

P. Erhart and B. Sadigh
Physical Review Letters 111, 11201 (2013)

Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys Permalink

B. Sadigh, P. Erhart, A. Stukowski, A. Caro, E. Martinez, and L. Zepeda-Ruiz
Physical Review B 85, 184203 (2012)

Batteryless Chemical Detection with Semiconductor Nanowires Permalink

X. Wang, Y. Wang, D. Aberg, P. Erhart, N. Misra, A. Noy, A. Hamza, and J. Yang
Advanced Materials 23, 117 (2011)

Thermodynamics of L1₀ ordering in FePt nanoparticles studied by Monte Carlo simulations based on an analytic bond-order potential Permalink

M. Müller, P. Erhart, and K. Albe
Physical Review B 76, 155412 (2007)

Molecular Dynamics Simulations of Gas Phase Condensation of Silicon Carbide Nanoparticles Permalink

P. Erhart and K. Albe
Advanced Engineering Materials 10, 937 (2005)

The role of thermostats in modeling vapor phase condensation of silicon nanoparticles Permalink

P. Erhart and K. Albe
Applied Surface Science 226, 12 (2004)

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transport

Defect-assisted reversible phase transition in mono- and few-layer ReS₂ Permalink

G. Zograf, A. B. Yankovich, B. Küçüköz, A. V. Agrawal, A. Y. Polyakov, J. Ciers, F. Eriksson, Å. Haglund, P. Erhart, T. J. Antosiewicz, E. Olsson, and T. O. Shegai
npj 2D Materials and Applications 9, 3 (2025)

Quantitative predictions of the thermal conductivity in transition metal dichalcogenides: Impact of point defects in MoS₂ and WS₂ monolayers Permalink

S. Mahendran, J. Carrete, A. Isacsson, G. K. H. Madsen, and P. Erhart
Journal of Physical Chemistry C 128, 1709 (2024)

Tuning the through-plane lattice thermal conductivity in van-der-Waals structures through rotational (dis)ordering Permalink

F. Eriksson, E. Fransson, C. Linderälv, Z. Fan, and P. Erhart
ACS Nano 17, 25565 (2023)

Strategic optimization of the electronic transport properties of pseudo-ternary clathrates Permalink

J. Brorsson, A. E. C. Palmqvist, and P. Erhart
Advanced Electronic Materials 8, 202100756 (2021)

Efficient calculation of the lattice thermal conductivity by atomistic simulations with ab-initio accuracy Permalink

J. Brorsson, A. Hashemi, Z. Fan, E. Fransson, F. Eriksson, T. Ala-Nissila, A. V. Krasheninnikov, H. Komsa, and P. Erhart
Advanced Theory and Simulations 4, 2100217 (2021)

Extremely anisotropic van der Waals thermal conductors Permalink

S. E. Kim, F. Mujid, A. Rai, F. Eriksson, J. Suh, P. Poddar, A. Ray, C. Park, E. Fransson, Y. Zhong, D. A. Muller, P. Erhart, D. G. Cahill, and J. Park
Nature 597, 660 (2021)

Order–Disorder Transition in Inorganic Clathrates Controls Electrical Transport Properties Permalink

J. Brorsson, Y. Zhang, A. E. C. Palmqvist, and P. Erhart
Chemistry of Materials 33, 4500 (2021)

Thermal conductivity in intermetallic clathrates: A first-principles perspective Permalink

D. O. Lindroth, J. Brorsson, E. Fransson, F. Eriksson, A. Palmqvist, and P. Erhart
Physical Review B 100, 19078 (2019)

Effect of local chemistry and structure on thermal transport in doped GaAs Permalink

A. Kundu, F. Otte, J. Carrete, P. Erhart, W. Li, N. Mingo, and G. K. H. Madsen
Physical Review Materials 3, 094602 (2019)

Balancing Scattering Channels: A Panoscopic Approach toward Zero Temperature Coefficient of Resistance Using High-Entropy Alloys Permalink

S. Shafeie, S. Guo, P. Erhart, Q. Hu, and A. Palmqvist
Advanced Materials 31, 1805392 (2018)

Thermal transport in van der Waals solids from first-principles calculations Permalink

D. O. Lindroth and P. Erhart
Physical Review B 94, 115205 (2016)

Optimization of the Thermoelectric Power Factor: Coupling between Chemical Order and Transport Properties Permalink

M. Ångqvist, D. O. Lindroth, and P. Erhart
Chemistry of Materials 28, 6877 (2016)

High-entropy alloys as high-temperature thermoelectric materials Permalink

S. Shafeie, S. Guo, Q. Hu, H. Fahlquist, P. Erhart, and A. Palmqvist
Journal of Applied Physics 118, 184905 (2015)

High-Entropy Mixtures of Pristine Fullerenes for Solution-Processed Transistors and Solar Cells Permalink

A. D. de Zerio Mendaza, A. Melianas, S. Rossbauer, O. Bäcke, L. Nordstierna, P. Erhart, E. Olsson, T. D. Anthopoulos, O. Inganäs, and C. Müller
Advanced Materials 27, 7325 (2015)

Microscopic Origin of Thermal Conductivity Reduction in Disordered van der Waals Solids Permalink

P. Erhart, P. Hyldgaard, and D. O. Lindroth
Chemistry of Materials 27, 5511 (2015)

First-principles study of codoping in lanthanum bromide Permalink

P. Erhart, B. Sadigh, A. Schleife, and D. Åberg
Physical Review B 91, 165206 (2015)

Origin of resolution enhancement by co-doping of scintillators: Insight from electronic structure calculations Permalink

D. Åberg, B. Sadigh, A. Schleife, and P. Erhart
Applied Physics Letters 104, 211908 (2014)

Contributions of point defects, chemical disorder, and thermal vibrations to electronic properties of Cd_1-xZn_xTe alloys Permalink

D. Åberg, P. Erhart, and V. Lordi
Physical Review B 88, 19073 (2013)

Theory-guided growth of aluminum antimonide single crystals with optimal properties for radiation detection Permalink

P. Erhart, D. Åberg, B. W. Sturm, K. Wu, and V. Lordi
Applied Physics Letters 97, 142104 (2010)

Charge carrier scattering by defects in semiconductors Permalink

V. Lordi, P. Erhart, and D. Åberg
Physical Review B 81, 235204 (2010)

Modeling the electrical conductivity in BaTiO₃ on the basis of first-principles calculations Permalink

P. Erhart and K. Albe
Journal of Applied Physics 104, 18637 (2008)

Thermodynamics of mono- and di-vacancies in barium titanate Permalink

P. Erhart and K. Albe
Journal of Applied Physics 102, 084111 (2007)

First principles calculation of point defects and mobility degradation in bulk AlSb for radiation detection application Permalink

V. Lordi, D. Åberg, P. Erhart, and K. J. Wu
Proceedings of the SPIE 6706, doi:10.1117/12.739117 (2007)

First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide Permalink

P. Erhart and K. Albe
Physical Review B 73, 115207 (2006)

Diffusion of zinc vacancies and interstitials in zinc oxide Permalink

P. Erhart and K. Albe
Applied Physics Letters 88, 201918 (2006)

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perovskite

Untangling the Raman spectrum of cubic and tetragonal BaZrO₃ Permalink

P. Rosander, E. Fransson, N. Österbacka, P. Erhart, and G. Wahnström
arXiv:2409.16161 (2024)

Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials Permalink

P. Ying, W. Zhou, L. Svensson, E. Berger, E. Fransson, F. Eriksson, K. Xu, T. Liang, J. Xu, B. Song, S. Chen, P. Erhart, and Z. Fan
arXiv:2409.04430 (2024)

Impact of Organic Spacers and Dimensionality on Templating of Halide Perovskites Permalink

E. Fransson, J. Wiktor, and P. Erhart
ACS Energy Letters 9, 3947 (2024)

Direct, indirect, and self-trapped excitons in Cs₂AgBiBr₆ Permalink

M. Baskurt, P. Erhart, and J. Wiktor
The Journal of Physical Chemistry Letters 15, 8549 (2024)

Understanding correlations in BaZrO₃: Structure and dynamics on the nano-scale Permalink

E. Fransson, P. Rosander, P. Erhart, and G. Wahnström
Chemistry of Materials 36, 514 (2024)

Revealing the free energy landscape of halide perovskites: Metastability and transition characters in CsPbBr₃ and MAPbI₃ Permalink

E. Fransson, J. M. Rahm, J. Wiktor, and P. Erhart
Chemistry of Materials 35, 8229 (2023)

Phase transitions in inorganic halide perovskites from machine-learned potentials Permalink

E. Fransson, J. Wiktor, and P. Erhart
Journal of Physical Chemistry C 127, 13773 (2023)

Limits of the phonon quasi-particle picture at the cubic-to-tetragonal phase transition in halide perovskites Permalink

E. Fransson, P. Rosander, F. Eriksson, J. M. Rahm, T. Tadano, and P. Erhart
Communications Physics 6, 173 (2023)

Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations Permalink

J. Wiktor, E. Fransson, D. Kubicki, and P. Erhart
Chemistry of Materials 35, 6737 (2023)

Small Electron Polarons in CsPbBr₃: Competition between Electron Localization and Delocalization Permalink

N. Österbacka, P. Erhart, S. Falletta, A. Pasquarello, and J. Wiktor
Chemistry of Materials 32, 8393 (2020)

A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides Permalink

C. Linderälv, A. Lindman, and P. Erhart
Journal of Physical Chemistry Letters 9, 222 (2018)

Polaronic contributions to oxidation and hole conductivity in acceptor-doped BaZrO₃ Permalink

A. Lindman, P. Erhart, and G. Wahnström
Physical Review B 94, 31364 (2016)

Reversible metal-insulator transition of Ar-irradiated LaAlO₃/SrTiO₃ interfaces Permalink

P. P. Aurino, A. Kalabukhov, N. Tuzla, E. Olsson, A. Klein, P. Erhart, Y. A. Boikov, I. T. Serenkov, V. I. Sakharov, T. Claeson, and D. Winkler
Physical Review B 92, 155130 (2015)

Implications of the band gap problem on oxidation and hydration in acceptor-doped barium zirconate Permalink

A. Lindman, P. Erhart, and G. Wahnström
Physical Review B 91, 245114 (2015)

Dopants and dopant-vacancy complexes in tetragonal lead titanate: A systematic first principles study Permalink

P. Erhart and K. Albe
Computational Materials Science 103, 224 (2015)

Efficacy of the DFT+U formalism for modeling hole polarons in perovskite oxides Permalink

P. Erhart, A. Klein, D. Åberg, and B. Sadigh
Physical Review B 90, 14980 (2014)

Surface potential at a ferroelectric grain due to asymmetric screening of depolarization fields Permalink

Y. A. Genenko, O. Hirsch, and P. Erhart
Journal of Applied Physics 115, 104102 (2014)

Formation and switching of defect dipoles in acceptor-doped lead titanate: A kinetic model based on first-principles calculations Permalink

P. Erhart, P. Träskelin, and K. Albe
Physical Review B 88, 10311 (2013)

Potential barrier at the ferroelectric grain boundary due to asymmetric screening of depolarization fields Permalink

Y. A. Genenko, O. Hirsch, and P. Erhart
Applications of Ferroelectrics held jointly with 2012 European Conference on the Applications of Polar Dielectrics and 2012 International Symposium Piezoresponse Force Microscopy and Nanoscale Phenomena in Polar Materials (ISAF/ECAPD/PFM), 2012 International Symposium (2012)

Modeling the electrical conductivity in BaTiO₃ on the basis of first-principles calculations Permalink

P. Erhart and K. Albe
Journal of Applied Physics 104, 18637 (2008)

Defect-dipole formation in copper-doped PbTiO₃ ferroelectrics Permalink

R. Eichel, P. Erhart, P. Träskelin, K. Albe, H. Kungl, and M. J. Hoffmann
Physical Review Letters 100, 095504 (2008)

Thermodynamics of mono- and di-vacancies in barium titanate Permalink

P. Erhart and K. Albe
Journal of Applied Physics 102, 084111 (2007)

Association of oxygen vacancies with impurity metal ions in lead titanate Permalink

P. Erhart, R. Eichel, P. Träskelin, and K. Albe
Physical Review B 76, 174116 (2007)

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phonons

Untangling the Raman spectrum of cubic and tetragonal BaZrO₃ Permalink

P. Rosander, E. Fransson, N. Österbacka, P. Erhart, and G. Wahnström
arXiv:2409.16161 (2024)

Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials Permalink

P. Ying, W. Zhou, L. Svensson, E. Berger, E. Fransson, F. Eriksson, K. Xu, T. Liang, J. Xu, B. Song, S. Chen, P. Erhart, and Z. Fan
arXiv:2409.04430 (2024)

Optical line shapes of color centers in solids from classical autocorrelation functions Permalink

C. Linderälv, N. Österbacka, J. Wiktor, and P. Erhart
arXiv:2408.06908 (2024)

Impact of Organic Spacers and Dimensionality on Templating of Halide Perovskites Permalink

E. Fransson, J. Wiktor, and P. Erhart
ACS Energy Letters 9, 3947 (2024)

Phonon-bottleneck enhanced exciton emission in 2D perovskites Permalink

J. J. P. Thompson, M. Dyksik, P. Peksa, K. Posmyk, A. Joki, R. Perea-Causin, P. Erhart, M. Baranowski, M. A. Loi, P. Plochocka, and E. Malic
Advanced Energy Materials 14, 2304343 (2024)

Understanding correlations in BaZrO₃: Structure and dynamics on the nano-scale Permalink

E. Fransson, P. Rosander, P. Erhart, and G. Wahnström
Chemistry of Materials 36, 514 (2024)

Tuning the through-plane lattice thermal conductivity in van-der-Waals structures through rotational (dis)ordering Permalink

F. Eriksson, E. Fransson, C. Linderälv, Z. Fan, and P. Erhart
ACS Nano 17, 25565 (2023)

Revealing the free energy landscape of halide perovskites: Metastability and transition characters in CsPbBr₃ and MAPbI₃ Permalink

E. Fransson, J. M. Rahm, J. Wiktor, and P. Erhart
Chemistry of Materials 35, 8229 (2023)

Phase transitions in inorganic halide perovskites from machine-learned potentials Permalink

E. Fransson, J. Wiktor, and P. Erhart
Journal of Physical Chemistry C 127, 13773 (2023)

Limits of the phonon quasi-particle picture at the cubic-to-tetragonal phase transition in halide perovskites Permalink

E. Fransson, P. Rosander, F. Eriksson, J. M. Rahm, T. Tadano, and P. Erhart
Communications Physics 6, 173 (2023)

Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations Permalink

J. Wiktor, E. Fransson, D. Kubicki, and P. Erhart
Chemistry of Materials 35, 6737 (2023)

GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations Permalink

Z. Fan, Y. Wang, P. Ying, K. Song, J. Wang, Y. Wang, Z. Zeng, K. Xu, E. Lindgren, J. M. Rahm, A. J. Gabourie, J. Liu, H. Dong, J. Wu, Y. Chen, Z. Zhong, J. Sun, P. Erhart, Y. Su, and T. Ala-Nissila
Journal of Chemical Physics 157, 114801 (2022)

Efficient calculation of the lattice thermal conductivity by atomistic simulations with ab-initio accuracy Permalink

J. Brorsson, A. Hashemi, Z. Fan, E. Fransson, F. Eriksson, T. Ala-Nissila, A. V. Krasheninnikov, H. Komsa, and P. Erhart
Advanced Theory and Simulations 4, 2100217 (2021)

Vibrational signatures for the identification of single-photon emitters in hexagonal boron nitride Permalink

C. Linderälv, W. Wieczorek, and P. Erhart
Physical Review B 103, 115421 (2021)

Photoluminescence line shapes for color centers in silicon carbide from density functional theory calculations Permalink

A. Hashemi, C. Linderälv, A. V. Krasheninnikov, T. Ala-Nissilä, P. Erhart, and H. Komsa
Physical Review B 103, 125203 (2021)

Modeling of vibrational and configurational degrees of freedom in hexagonal and cubic tungsten carbide at high temperatures Permalink

M. Gren, E. Fransson, M. Ångqvist, P. Erhart, and G. Wahnström
Physical Review Materials 5, 033804 (2021)

Luminescence quenching via deep defect states: A recombination pathway via oxygen vacancies in Ce-doped YAG Permalink

C. Linderälv, D. Åberg, and P. Erhart
Chemistry of Materials 33, 73 (2021)

Dynasor - A tool for extracting dynamical structure factors and current correlation functions from molecular dynamics simulations Permalink

E. Fransson, M. Slabanja, P. Erhart, and G. Wahnström
Advanced Theory and Simulations 4, 2000240 (2021)

Efficient construction of linear models in materials modeling and applications to force constant expansions Permalink

E. Fransson, F. Eriksson, and P. Erhart
npj Computational Materials 6, 135 (2020)

Defects from phonons: Atomic transport by concerted motion in simple crystalline metals Permalink

E. Fransson and P. Erhart
Acta Materialia 196, 770 (2020)

Local vibrational modes of Si vacancy spin qubits in SiC Permalink

Z. Shang, A. Hashemi, Y. Berencén, H. Komsa, P. Erhart, S. Zhou, M. Helm, A. V. Krasheninnikov, and G. V. Astakhov
Physical Review B 101, 144109 (2020)

The hiphive package for the extraction of high-order force constants by machine learning Permalink

F. Eriksson, E. Fransson, and P. Erhart
Advanced Theory and Simulations 2, 1800184 (2019)

Phonon instabilities in uniaxially compressed fcc metals as seen in molecular dynamics simulations Permalink

G. Kimminau, P. Erhart, E. M. Bringa, B. Remington, and J. S. Wark
Physical Review B 81, 092102 (2010)

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software

General-purpose machine-learned potential for 16 elemental metals and their alloys Permalink

K. Song, R. Zhao, J. Liu, Y. Wang, E. Lindgren, Y. Wang, S. Chen, K. Xu, T. Liang, P. Ying, N. Xu, Z. Zhao, J. Shi, J. Wang, S. Lyu, Z. Zeng, S. Liang, H. Dong, L. Sun, Y. Chen, Z. Zhang, W. Guo, P. Qian, J. Sun, P. Erhart, T. Ala-Nissila, Y. Su, and Z. Fan
Nature Communications 15, 10208 (2024)

Investigating the missing-wedge problem in small-angle X-ray scattering tensor tomography across real and reciprocal space Permalink

L. C. Nielsen, T. Tänzer, I. Rodriguez-Fernandez, P. Erhart, and M. Liebi
Journal of Synchrotron Radiation 31, 1327 (2024)

Construction and sampling of alloy cluster expansions - A tutorial Permalink

P. Ekborg-Tanner, P. Rosander, E. Fransson, and P. Erhart
PRX Energy 3, 17409 (2024)

calorine: A Python package for constructing and sampling neuroevolution potential models Permalink

E. Lindgren, J. M. Rahm, E. Fransson, F. Eriksson, N. Österbacka, Z. Fan, and P. Erhart
Journal of Open Source Software 9, 6264 (2024)

GPAW: open Python package for electronic-structure calculations Permalink

J. J. Mortensen, A. H. Larsen, M. Kuisma, A. V. Ivanov, A. Taghizadeh, A. Peterson, A. Haldar, A. O. Dohn, C. Schäfer, E. Ö. Jónsson, E. D. Hermes, F. A. Nilsson, G. Kastlunger, G. Levi, H. Jónsson, H. Häkkinen, J. Fojt, J. Kangsabanik, J. Sødequist, J. Lehtomäki, J. Heske, J. Enkovaara, K. T. Winther, M. Dulak, M. M. Melander, M. Ovesen, M. Louhivuori, M. Walter, M. Gjerding, O. Lopez-Acevedo, P. Erhart, R. Warmbier, R. Würdemann, S. Kaappa, S. Latini, T. M. Boland, T. Bligaard, T. Skovhus, T. Susi, T. Maxson, T. P. Rossi, X. Chen, Y. L. A. Schmerwitz, J. Schiøtz, T. Olsen, K. W. Jacobsen, and K. S. Thygesen
Journal of Chemical Physics 160, 092503 (2024)

Small-angle scattering tensor tomography algorithm for robust reconstruction of complex textures Permalink

L. C. Nielsen, P. Erhart, M. Guizar-Sicairos, and M. Liebi
Acta Crystallographica A79, 515 (2023)

The Wulff construction goes low-symmetry Permalink

P. Erhart and J. M. Rahm
Nature Materials 22, 941 (2022)

Hot-carrier transfer across a nanoparticle-molecule junction: The importance of orbital hybridization and level alignment Permalink

J. Fojt, T. P. Rossi, M. Kuisma, and P. Erhart
Nano Letters 22, 8786 (2022)

GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations Permalink

Z. Fan, Y. Wang, P. Ying, K. Song, J. Wang, Y. Wang, Z. Zeng, K. Xu, E. Lindgren, J. M. Rahm, A. J. Gabourie, J. Liu, H. Dong, J. Wu, Y. Chen, Z. Zhong, J. Sun, P. Erhart, Y. Su, and T. Ala-Nissila
Journal of Chemical Physics 157, 114801 (2022)

Efficient calculation of the lattice thermal conductivity by atomistic simulations with ab-initio accuracy Permalink

J. Brorsson, A. Hashemi, Z. Fan, E. Fransson, F. Eriksson, T. Ala-Nissila, A. V. Krasheninnikov, H. Komsa, and P. Erhart
Advanced Theory and Simulations 4, 2100217 (2021)

Dynasor - A tool for extracting dynamical structure factors and current correlation functions from molecular dynamics simulations Permalink

E. Fransson, M. Slabanja, P. Erhart, and G. Wahnström
Advanced Theory and Simulations 4, 2000240 (2021)

Hot-Carrier Generation in Plasmonic Nanoparticles: The Importance of Atomic Structure Permalink

T. P. Rossi, P. Erhart, and M. Kuisma
ACS Nano 14, 9963 (2020)

Efficient construction of linear models in materials modeling and applications to force constant expansions Permalink

E. Fransson, F. Eriksson, and P. Erhart
npj Computational Materials 6, 135 (2020)

WulffPack: A Python package for Wulff constructions Permalink

J. M. Rahm and P. Erhart
Journal of Open Source Software 5, 1944 (2020)

icet - A Python library for constructing and sampling alloy cluster expansions Permalink

M. Ångqvist, W. A. Muñoz, J. M. Rahm, E. Fransson, C. Durniak, P. Rozyczko, T. H. Rod, and P. Erhart
Advanced Theory and Simulations 2, 1900015 (2019)

Direct hot-carrier transfer in plasmonic catalysis Permalink

P. V. Kumar, T. P. Rossi, M. Kuisma, P. Erhart, and D. J. Norris
Faraday Discussions 214, 189 (2019)

The hiphive package for the extraction of high-order force constants by machine learning Permalink

F. Eriksson, E. Fransson, and P. Erhart
Advanced Theory and Simulations 2, 1800184 (2019)

Plasmon-Induced Direct Hot-Carrier Transfer at Metal-Acceptor Interfaces Permalink

P. V. Kumar, T. P. Rossi, D. Marti-Dafcik, D. Reichmuth, M. Kuisma, P. Erhart, M. J. Puska, and D. J. Norris
ACS Nano 13, 3188 (2019)

Kohn-Sham decomposition in real-time time-dependent density-functional theory: An efficient tool for analyzing plasmonic excitations Permalink

T. P. Rossi, M. Kuisma, M. J. Puska, R. M. Nieminen, and P. Erhart
Journal of Chemical Theory and Computation 13, 4779 (2017)

libvdwxc: A library for exchange-correlation functionals in the vdW-DF family Permalink

A. H. Larsen, M. Kuisma, J. Löfgren, Y. Pouillon, P. Erhart, and P. Hyldgaard
Modelling and Simulation in Materials Science and Engineering 25, 27140 (2017)

Atomicrex - a general purpose tool for the construction of atomic interaction models Permalink

A. Stukowski, E. Fransson, M. Mock, and P. Erhart
Modelling and Simulation in Materials Science and Engineering 25, 23043 (2017)

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Monte Carlo

High-throughput characterization of transition metal dichalcogenide alloys: Thermodynamic stability and electronic band alignment Permalink

C. Linderälv, J. M. Rahm, and P. Erhart
Chemistry of Materials 34, 9364 (2022)

Strategic optimization of the electronic transport properties of pseudo-ternary clathrates Permalink

J. Brorsson, A. E. C. Palmqvist, and P. Erhart
Advanced Electronic Materials 8, 202100756 (2021)

Investigating the Chemical Ordering in Quaternary Clathrate Ba₈Al_xGa_16-xGe₃₀ Permalink

Y. Zhang, J. Brorsson, T. Kamiyama, T. Saito, P. Erhart, and A. E. C. Palmqvist
Inorganic Chemistry 60, 16977 (2021)

First-principles study of order-disorder transitions in pseudo-binary clathrates Permalink

J. Brorsson, A. E. C. Palmqvist, and P. Erhart
Journal of Physical Chemistry C 125, 22817 (2021)

Order–Disorder Transition in Inorganic Clathrates Controls Electrical Transport Properties Permalink

J. Brorsson, Y. Zhang, A. E. C. Palmqvist, and P. Erhart
Chemistry of Materials 33, 4500 (2021)

To every rule there is an exception: A rational extension of Loewenstein’s rule Permalink

M. Fant, M. Ångqvist, A. Hellman, and P. Erhart
Angewandte Chemie - International Edition 60, 5132 (2021)

Structurally driven asymmetric miscibility in the phase diagram of W–Ti Permalink

M. Ångqvist, J. M. Rahm, L. Gharaee, and P. Erhart
Physical Review Materials 3, 30597 (2019)

Understanding Chemical Ordering in Bimetallic Nanoparticles from Atomic Scale Simulations: The Competition between Bulk, Surface and Strain Permalink

J. M. Rahm and P. Erhart
Journal of Physical Chemistry C 122, 28439 (2018)

Mechanism of Re precipitation in irradiated W-Re alloys from kinetic Monte Carlo simulations Permalink

C. Huang, L. Gharaee, Y. Zhao, P. Erhart, and J. Marian
Physical Review B 96, 094108 (2017)

Understanding chemical ordering in intermetallic clathrates from atomic scale simulations Permalink

M. Ångqvist and P. Erhart
Chemistry of Materials 29, 7554 (2017)

Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size Permalink

J. M. Rahm and P. Erhart
Nano Letters 17, 5775 (2017)

Optimization of the Thermoelectric Power Factor: Coupling between Chemical Order and Transport Properties Permalink

M. Ångqvist, D. O. Lindroth, and P. Erhart
Chemistry of Materials 28, 6877 (2016)

Thermodynamic and mechanical properties of copper precipitates in α-iron from atomistic simulations Permalink

P. Erhart, J. Marian, and B. Sadigh
Physical Review B 88, 10318 (2013)

Low-Temperature Criticality of Martensitic Transformations of Cu Nanoprecipitates in α-Fe Permalink

P. Erhart and B. Sadigh
Physical Review Letters 111, 11201 (2013)

Calculations of excess free energies of precipitates via direct thermodynamic integration across phase boundaries Permalink

B. Sadigh and P. Erhart
Physical Review B 86, 134204 (2012)

Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys Permalink

B. Sadigh, P. Erhart, A. Stukowski, A. Caro, E. Martinez, and L. Zepeda-Ruiz
Physical Review B 85, 184203 (2012)

Efficient implementation of the concentration-dependent embedded atom method for molecular dynamics and Monte-Carlo simulations Permalink

A. Stukowski, B. Sadigh, P. Erhart, and A. Caro
Modelling and Simulation in Materials Science and Engineering 17, 31237 (2009)

Short-range order and precipitation in Fe-rich Fe-Cr alloys Permalink

P. Erhart, A. Caro, M. Serrano de Caro, and B. Sadigh
Physical Review B 77, 134206 (2008)

Thermodynamics of L1₀ ordering in FePt nanoparticles studied by Monte Carlo simulations based on an analytic bond-order potential Permalink

M. Müller, P. Erhart, and K. Albe
Physical Review B 76, 155412 (2007)

Modelling of compound semiconductors: Analytical bond-order potential for gallium, nitrogen and gallium nitride Permalink

J. Nord, K. Albe, P. Erhart, and K. Nordlund
Journal of Physics: Condensed Matter 15, 5649 (2003)

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2D materials

Defect-assisted reversible phase transition in mono- and few-layer ReS₂ Permalink

G. Zograf, A. B. Yankovich, B. Küçüköz, A. V. Agrawal, A. Y. Polyakov, J. Ciers, F. Eriksson, Å. Haglund, P. Erhart, T. J. Antosiewicz, E. Olsson, and T. O. Shegai
npj 2D Materials and Applications 9, 3 (2025)

Impact of Organic Spacers and Dimensionality on Templating of Halide Perovskites Permalink

E. Fransson, J. Wiktor, and P. Erhart
ACS Energy Letters 9, 3947 (2024)

Phonon-bottleneck enhanced exciton emission in 2D perovskites Permalink

J. J. P. Thompson, M. Dyksik, P. Peksa, K. Posmyk, A. Joki, R. Perea-Causin, P. Erhart, M. Baranowski, M. A. Loi, P. Plochocka, and E. Malic
Advanced Energy Materials 14, 2304343 (2024)

Quantitative predictions of the thermal conductivity in transition metal dichalcogenides: Impact of point defects in MoS₂ and WS₂ monolayers Permalink

S. Mahendran, J. Carrete, A. Isacsson, G. K. H. Madsen, and P. Erhart
Journal of Physical Chemistry C 128, 1709 (2024)

Tuning the through-plane lattice thermal conductivity in van-der-Waals structures through rotational (dis)ordering Permalink

F. Eriksson, E. Fransson, C. Linderälv, Z. Fan, and P. Erhart
ACS Nano 17, 25565 (2023)

The Wulff construction goes low-symmetry Permalink

P. Erhart and J. M. Rahm
Nature Materials 22, 941 (2022)

The moiré potential in twisted transition metal dichalcogenide bilayers Permalink

C. Linderälv, J. Hagel, S. Brem, E. Malic, and P. Erhart
arXiv:2205.15616 (2022)

High-throughput characterization of transition metal dichalcogenide alloys: Thermodynamic stability and electronic band alignment Permalink

C. Linderälv, J. M. Rahm, and P. Erhart
Chemistry of Materials 34, 9364 (2022)

Efficient calculation of the lattice thermal conductivity by atomistic simulations with ab-initio accuracy Permalink

J. Brorsson, A. Hashemi, Z. Fan, E. Fransson, F. Eriksson, T. Ala-Nissila, A. V. Krasheninnikov, H. Komsa, and P. Erhart
Advanced Theory and Simulations 4, 2100217 (2021)

Extremely anisotropic van der Waals thermal conductors Permalink

S. E. Kim, F. Mujid, A. Rai, F. Eriksson, J. Suh, P. Poddar, A. Ray, C. Park, E. Fransson, Y. Zhong, D. A. Muller, P. Erhart, D. G. Cahill, and J. Park
Nature 597, 660 (2021)

Exciton landscape in van der Waals heterostructures Permalink

J. Hagel, S. Brem, C. Linderälv, P. Erhart, and E. Malic
Physical Review Research 3, 18063 (2021)

Vibrational signatures for the identification of single-photon emitters in hexagonal boron nitride Permalink

C. Linderälv, W. Wieczorek, and P. Erhart
Physical Review B 103, 115421 (2021)

Surface Functionalization of 2D MXenes: Trends in Distribution, Composition, and Electronic Properties Permalink

R. Ibragimova, P. Erhart, P. Rinke, and H. Komsa
Journal of Physical Chemistry Letters 12, 2377 (2021)

Tunable Phases of Moiré Excitons in van der Waals Heterostructures Permalink

S. Brem, C. Linderälv, P. Erhart, and E. Malic
Nano Letters 20, 8534 (2020)

Interlayer exciton dynamics in van der Waals heterostructures Permalink

S. Ovesen, S. Brem, C. Linderälv, M. Kuisma, P. Erhart, M. Selig, and E. Malic
Communications Physics 2, 23 (2019)

Impact of strain on the excitonic linewidth in transition metal dichalcogenides Permalink

Z. Khatibi, M. Feierabend, M. Selig, S. Brem, C. Linderälv, P. Erhart, and E. Malic
2D Materials 6, 6669 (2018)

Inverted valley polarization in optically excited transition metal dichalcogenides Permalink

G. Berghäuser, I. Bernal-Villamil, R. Schmidt, R. Schneider, I. Niehues, P. Erhart, S. Michaelis de Vasconcellos, R. Bratschitsch, A. Knorr, and E. Malic
Nature Communications 9, 971 (2018)

Exciton broadening and band renormalization due to Dexter-like intervalley coupling Permalink

I. Bernal-Villamil, G. Berghäuser, M. Selig, I. Niehues, R. Schmidt, R. Schneider, P. Tonndorf, P. Erhart, S. M. de Vasconcellos, R. Bratschitsch, A. Knorr, and E. Malic
2D Materials 5, 10761 (2018)

Microscopic Origin of Thermal Conductivity Reduction in Disordered van der Waals Solids Permalink

P. Erhart, P. Hyldgaard, and D. O. Lindroth
Chemistry of Materials 27, 5511 (2015)

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energy

Strategic optimization of the electronic transport properties of pseudo-ternary clathrates Permalink

J. Brorsson, A. E. C. Palmqvist, and P. Erhart
Advanced Electronic Materials 8, 202100756 (2021)

Storing energy with molecular photoisomers Permalink

Z. Wang, P. Erhart, T. Li, Z. Zhang, D. Sampedro, Z. Hu, H. A. Wegner, O. Brummel, J. Libuda, M. B. Nielsen, and K. Moth-Poulsen
Joule 5, 3116 (2021)

Investigating the Chemical Ordering in Quaternary Clathrate Ba₈Al_xGa_16-xGe₃₀ Permalink

Y. Zhang, J. Brorsson, T. Kamiyama, T. Saito, P. Erhart, and A. E. C. Palmqvist
Inorganic Chemistry 60, 16977 (2021)

First-principles study of order-disorder transitions in pseudo-binary clathrates Permalink

J. Brorsson, A. E. C. Palmqvist, and P. Erhart
Journal of Physical Chemistry C 125, 22817 (2021)

Order–Disorder Transition in Inorganic Clathrates Controls Electrical Transport Properties Permalink

J. Brorsson, Y. Zhang, A. E. C. Palmqvist, and P. Erhart
Chemistry of Materials 33, 4500 (2021)

Solvent Effects on the Absorption Profile, Kinetic Stability, and Photoisomerization Process of the Norbornadiene-Quadricyclanes System Permalink

M. Quant, A. Hamrin, A. Lennartson, P. Erhart, and K. Moth-Poulsen
Journal of Physical Chemistry C 123, 7081 (2019)

Dithiafulvene derivatized donor-acceptor norbornadienes with redshifted absorption Permalink

M. Mansø, M. D. Kilde, S. K. Singh, P. Erhart, K. Moth-Poulsen, and M. Brøndsted Nielsen
Physical Chemistry Chemical Physics 21, 3092 (2019)

Norbornadiene-based photoswitches with exceptional combination of solar spectrum match and long term energy storage Permalink

M. Jevric, A. U. Petersen, M. Mansø, S. K. Singh, Z. Wang, Ambra, C. Sumby, M. Brøndsted Nielsen, K. Börjesson, P. Erhart, and K. Moth-Poulsen
Chemistry - A European Journal 24, 12767 (2018)

Molecular solar thermal energy storage in photoswitch oligomers increases energy densities and storage times Permalink

M. Mansø, A. U. Petersen, Z. Wang, P. Erhart, M. Brøndsted Nielsen, and K. Moth-Poulsen
Nature Communications 9, 1945 (2018)

Liquid Norbornadiene Photoswitches for Solar Energy Storage Permalink

A. Dreos, Z. Wang, J. Udmark, A. Ström, P. Erhart, K. Börjesson, M. Brøndsted Nielsen, and K. Moth-Poulsen
Advanced Energy Materials 8, 1703401 (2018)

Understanding chemical ordering in intermetallic clathrates from atomic scale simulations Permalink

M. Ångqvist and P. Erhart
Chemistry of Materials 29, 7554 (2017)

Optimization of the Thermoelectric Power Factor: Coupling between Chemical Order and Transport Properties Permalink

M. Ångqvist, D. O. Lindroth, and P. Erhart
Chemistry of Materials 28, 6877 (2016)

Low Molecular Weight Norbornadiene Derivatives for Molecular Solar-Thermal Energy Storage Permalink

M. Quant, A. Lennartson, A. Dreos, M. Kuisma, P. Erhart, K. Börjesson, and K. Moth-Poulsen
Chemistry - A European Journal 22, 13265 (2016)

Optimization of Norbornadiene Compounds for Solar Thermal Storage by First-Principles Calculations Permalink

M. J. Kuisma, A. M. Lundin, K. Moth-Poulsen, P. Hyldgaard, and P. Erhart
ChemSusChem 9, 1786 (2016)

A Comparative Ab-Initio Study of Substituted Norbornadiene-Quadricyclane Compounds for Solar Thermal Storage Permalink

M. J. Kuisma, A. M. Lundin, K. Moth-Poulsen, P. Hyldgaard, and P. Erhart
Journal of Physical Chemistry C 120, 3635 (2016)

High-entropy alloys as high-temperature thermoelectric materials Permalink

S. Shafeie, S. Guo, Q. Hu, H. Fahlquist, P. Erhart, and A. Palmqvist
Journal of Applied Physics 118, 184905 (2015)

High-Entropy Mixtures of Pristine Fullerenes for Solution-Processed Transistors and Solar Cells Permalink

A. D. de Zerio Mendaza, A. Melianas, S. Rossbauer, O. Bäcke, L. Nordstierna, P. Erhart, E. Olsson, T. D. Anthopoulos, O. Inganäs, and C. Müller
Advanced Materials 27, 7325 (2015)

Batteryless Chemical Detection with Semiconductor Nanowires Permalink

X. Wang, Y. Wang, D. Aberg, P. Erhart, N. Misra, A. Noy, A. Hamza, and J. Yang
Advanced Materials 23, 117 (2011)

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plasmons

Accelerating Plasmonic Hydrogen Sensors for Inert Gas Environments by Transformer-Based Deep Learning Permalink

V. Martvall, H. K. Moberg, A. Theodoridis, D. Tomeček, P. Ekborg-Tanner, S. Nilsson, G. Volpe, P. Erhart, and C. Langhammer
ACS Sensors ASAP, n/a (2025)

Machine Learning-Based Interpretation of Optical Properties of Colloidal Gold with Convolutional Neural Networks Permalink

F. Bilén, P. Ekborg-Tanner, A. Balzano, M. Ughetto, R. R. da Silva, H. Schomaker, P. Erhart, K. Moth-Poulsen, and R. Bordes
The Journal of Physical Chemistry C 128, 13909 (2024)

Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators Permalink

J. Fojt, P. Erhart, and C. Schäfer
Nano Letters 24, 11913 (2024)

Origin of Macroscopic Observables of Strongly Coupled Metal Nanoparticle–Molecule Systems from Microscopic Electronic Properties Permalink

M. Bancerek, J. Fojt, P. Erhart, and T. J. Antosiewicz
Journal of Physical Chemistry C 128, 9749 (2024)

Tailoring hot-carrier distributions of plasmonic nanostructures through surface alloying Permalink

J. Fojt, T. P. Rossi, P. V. Kumar, and P. Erhart
ACS Nano 18, 6398 (2024)

Hot-carrier transfer across a nanoparticle-molecule junction: The importance of orbital hybridization and level alignment Permalink

J. Fojt, T. P. Rossi, M. Kuisma, and P. Erhart
Nano Letters 22, 8786 (2022)

Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen Permalink

P. Ekborg-Tanner, J. M. Rahm, V. Rosendal, M. Bancerek, T. P. Rossi, T. J. Antosiewicz, and P. Erhart
ACS Applied Nano Materials 5, 10225 (2022)

Ultrastrong Coupling of a Single Molecule to a Plasmonic Nanocavity: A First-Principles Study Permalink

M. Kuisma, B. Rousseaux, K. M. Czajkowski, T. P. Rossi, T. Shegai, P. Erhart, and T. J. Antosiewicz
ACS Photonics 9, 1065 (2022)

Dipolar coupling of nanoparticle-molecule assemblies: An efficient approach for studying strong coupling Permalink

J. Fojt, T. P. Rossi, T. J. Antosiewicz, M. Kuisma, and P. Erhart
Journal of Chemical Physics 154, 094109 (2021)

Hot-Carrier Generation in Plasmonic Nanoparticles: The Importance of Atomic Structure Permalink

T. P. Rossi, P. Erhart, and M. Kuisma
ACS Nano 14, 9963 (2020)

A Library of Late Transition Metal Alloy Dielectric Functions for Nanophotonic Applications Permalink

J. M. Rahm, C. Tiburski, T. P. Rossi, F. A. A. Nugroho, S. Nilsson, C. Langhammer, and P. Erhart
Advanced Functional Materials 30, 2002122 (2020)

Strong plasmon-molecule coupling at the nanoscale revealed by first-principles modeling Permalink

T. P. Rossi, T. Shegai, P. Erhart, and T. J. Antosiewicz
Nature Communications 10, 3336 (2019)

Direct hot-carrier transfer in plasmonic catalysis Permalink

P. V. Kumar, T. P. Rossi, M. Kuisma, P. Erhart, and D. J. Norris
Faraday Discussions 214, 189 (2019)

Plasmon-Induced Direct Hot-Carrier Transfer at Metal-Acceptor Interfaces Permalink

P. V. Kumar, T. P. Rossi, D. Marti-Dafcik, D. Reichmuth, M. Kuisma, P. Erhart, M. J. Puska, and D. J. Norris
ACS Nano 13, 3188 (2019)

Kohn-Sham decomposition in real-time time-dependent density-functional theory: An efficient tool for analyzing plasmonic excitations Permalink

T. P. Rossi, M. Kuisma, M. J. Puska, R. M. Nieminen, and P. Erhart
Journal of Chemical Theory and Computation 13, 4779 (2017)

libvdwxc: A library for exchange-correlation functionals in the vdW-DF family Permalink

A. H. Larsen, M. Kuisma, J. Löfgren, Y. Pouillon, P. Erhart, and P. Hyldgaard
Modelling and Simulation in Materials Science and Engineering 25, 27140 (2017)

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gold

Accelerating Plasmonic Hydrogen Sensors for Inert Gas Environments by Transformer-Based Deep Learning Permalink

V. Martvall, H. K. Moberg, A. Theodoridis, D. Tomeček, P. Ekborg-Tanner, S. Nilsson, G. Volpe, P. Erhart, and C. Langhammer
ACS Sensors ASAP, n/a (2025)

Machine Learning-Based Interpretation of Optical Properties of Colloidal Gold with Convolutional Neural Networks Permalink

F. Bilén, P. Ekborg-Tanner, A. Balzano, M. Ughetto, R. R. da Silva, H. Schomaker, P. Erhart, K. Moth-Poulsen, and R. Bordes
The Journal of Physical Chemistry C 128, 13909 (2024)

Tailoring hot-carrier distributions of plasmonic nanostructures through surface alloying Permalink

J. Fojt, T. P. Rossi, P. V. Kumar, and P. Erhart
ACS Nano 18, 6398 (2024)

Hot-carrier transfer across a nanoparticle-molecule junction: The importance of orbital hybridization and level alignment Permalink

J. Fojt, T. P. Rossi, M. Kuisma, and P. Erhart
Nano Letters 22, 8786 (2022)

Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen Permalink

P. Ekborg-Tanner, J. M. Rahm, V. Rosendal, M. Bancerek, T. P. Rossi, T. J. Antosiewicz, and P. Erhart
ACS Applied Nano Materials 5, 10225 (2022)

Hydrogen-driven Surface Segregation in Pd-alloys from Atomic Scale Simulations Permalink

P. Ekborg-Tanner and P. Erhart
Journal of Physical Chemistry C 125, 17248 (2021)

A Computational Assessment of the Efficacy of Halides as Shape-Directing Agents in Nanoparticle Growth Permalink

J. Löfgren, J. M. Rahm, J. Brorsson, and P. Erhart
Physical Review Materials 4, 096001 (2020)

Understanding Interactions Driving the Template-Directed Self-Assembly of Colloidal Nanoparticles at Surfaces Permalink

J. Eklöf-Österberg, J. Löfgren, P. Erhart, and K. Moth-Poulsen
Journal of Physical Chemistry C 124, 4660 (2020)

Understanding Chemical Ordering in Bimetallic Nanoparticles from Atomic Scale Simulations: The Competition between Bulk, Surface and Strain Permalink

J. M. Rahm and P. Erhart
Journal of Physical Chemistry C 122, 28439 (2018)

Electric-field-controlled reversible order-disorder switching of a metal tip surface Permalink

L. de Knoop, M. J. Kuisma, J. Löfgren, K. Lodewijks, M. Thuvander, P. Erhart, A. Dmitriev, and E. Olsson
Physical Review Materials 2, 085006 (2018)

Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size Permalink

J. M. Rahm and P. Erhart
Nano Letters 17, 5775 (2017)

libvdwxc: A library for exchange-correlation functionals in the vdW-DF family Permalink

A. H. Larsen, M. Kuisma, J. Löfgren, Y. Pouillon, P. Erhart, and P. Hyldgaard
Modelling and Simulation in Materials Science and Engineering 25, 27140 (2017)

Finite-temperature properties of nonmagnetic transition metals: Comparison of the performance of constraint-based semilocal and nonlocal functionals Permalink

L. Gharaee, P. Erhart, and P. Hyldgaard
Physical Review B 95, 085147 (2017)

Understanding the Phase Diagram of Self-Assembled Monolayers of Alkanethiolates on Gold Permalink

J. Löfgren, H. Grönbeck, K. Moth-Poulsen, and P. Erhart
Journal of Physical Chemistry C 120, 12059 (2016)

Anisotropic growth of gold nanoparticles using cationic gemini surfactants: effects of structure variations in head and tail groups Permalink

T. Jain, A. R. Tehrani-Bagha, H. Shekhar, R. Crawford, E. Johnson, K. Nørgaard, K. Holmberg, P. Erhart, and K. Moth-Poulsen
Journal of Materials Chemistry C 2, 994 (2014)

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machine learned potential

General-purpose machine-learned potential for 16 elemental metals and their alloys Permalink

K. Song, R. Zhao, J. Liu, Y. Wang, E. Lindgren, Y. Wang, S. Chen, K. Xu, T. Liang, P. Ying, N. Xu, Z. Zhao, J. Shi, J. Wang, S. Lyu, Z. Zeng, S. Liang, H. Dong, L. Sun, Y. Chen, Z. Zhang, W. Guo, P. Qian, J. Sun, P. Erhart, T. Ala-Nissila, Y. Su, and Z. Fan
Nature Communications 15, 10208 (2024)

Untangling the Raman spectrum of cubic and tetragonal BaZrO₃ Permalink

P. Rosander, E. Fransson, N. Österbacka, P. Erhart, and G. Wahnström
arXiv:2409.16161 (2024)

Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials Permalink

P. Ying, W. Zhou, L. Svensson, E. Berger, E. Fransson, F. Eriksson, K. Xu, T. Liang, J. Xu, B. Song, S. Chen, P. Erhart, and Z. Fan
arXiv:2409.04430 (2024)

Optical line shapes of color centers in solids from classical autocorrelation functions Permalink

C. Linderälv, N. Österbacka, J. Wiktor, and P. Erhart
arXiv:2408.06908 (2024)

Impact of Organic Spacers and Dimensionality on Templating of Halide Perovskites Permalink

E. Fransson, J. Wiktor, and P. Erhart
ACS Energy Letters 9, 3947 (2024)

Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra Permalink

N. Xu, P. Rosander, C. Schäfer, E. Lindgren, N. Österbacka, M. Fang, W. Chen, Y. He, Z. Fan, and P. Erhart
Journal of Chemical Theory and Computation 20, 3273 (2024)

calorine: A Python package for constructing and sampling neuroevolution potential models Permalink

E. Lindgren, J. M. Rahm, E. Fransson, F. Eriksson, N. Österbacka, Z. Fan, and P. Erhart
Journal of Open Source Software 9, 6264 (2024)

Machine Learning for Polaritonic Chemistry: Accessing chemical kinetics Permalink

C. Schäfer, J. Fojt, E. Lindgren, and P. Erhart
Journal of the American Chemical Society 146, 5402 (2024)

Understanding correlations in BaZrO₃: Structure and dynamics on the nano-scale Permalink

E. Fransson, P. Rosander, P. Erhart, and G. Wahnström
Chemistry of Materials 36, 514 (2024)

Tuning the through-plane lattice thermal conductivity in van-der-Waals structures through rotational (dis)ordering Permalink

F. Eriksson, E. Fransson, C. Linderälv, Z. Fan, and P. Erhart
ACS Nano 17, 25565 (2023)

Revealing the free energy landscape of halide perovskites: Metastability and transition characters in CsPbBr₃ and MAPbI₃ Permalink

E. Fransson, J. M. Rahm, J. Wiktor, and P. Erhart
Chemistry of Materials 35, 8229 (2023)

Phase transitions in inorganic halide perovskites from machine-learned potentials Permalink

E. Fransson, J. Wiktor, and P. Erhart
Journal of Physical Chemistry C 127, 13773 (2023)

Limits of the phonon quasi-particle picture at the cubic-to-tetragonal phase transition in halide perovskites Permalink

E. Fransson, P. Rosander, F. Eriksson, J. M. Rahm, T. Tadano, and P. Erhart
Communications Physics 6, 173 (2023)

Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations Permalink

J. Wiktor, E. Fransson, D. Kubicki, and P. Erhart
Chemistry of Materials 35, 6737 (2023)

GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations Permalink

Z. Fan, Y. Wang, P. Ying, K. Song, J. Wang, Y. Wang, Z. Zeng, K. Xu, E. Lindgren, J. M. Rahm, A. J. Gabourie, J. Liu, H. Dong, J. Wu, Y. Chen, Z. Zhong, J. Sun, P. Erhart, Y. Su, and T. Ala-Nissila
Journal of Chemical Physics 157, 114801 (2022)

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alloy

General-purpose machine-learned potential for 16 elemental metals and their alloys Permalink

K. Song, R. Zhao, J. Liu, Y. Wang, E. Lindgren, Y. Wang, S. Chen, K. Xu, T. Liang, P. Ying, N. Xu, Z. Zhao, J. Shi, J. Wang, S. Lyu, Z. Zeng, S. Liang, H. Dong, L. Sun, Y. Chen, Z. Zhang, W. Guo, P. Qian, J. Sun, P. Erhart, T. Ala-Nissila, Y. Su, and Z. Fan
Nature Communications 15, 10208 (2024)

Construction and sampling of alloy cluster expansions - A tutorial Permalink

P. Ekborg-Tanner, P. Rosander, E. Fransson, and P. Erhart
PRX Energy 3, 17409 (2024)

Influence of Phase Separation and Spinodal Decomposition on Microstructure of Mg₂Si_1–xSn_x Alloys Permalink

A. Sizov, H. Reardon, B. B. Iversen, P. Erhart, and A. E. C. Palmqvist
Crystal Growth & Design 19, 4927 (2019)

icet - A Python library for constructing and sampling alloy cluster expansions Permalink

M. Ångqvist, W. A. Muñoz, J. M. Rahm, E. Fransson, C. Durniak, P. Rozyczko, T. H. Rod, and P. Erhart
Advanced Theory and Simulations 2, 1900015 (2019)

Structurally driven asymmetric miscibility in the phase diagram of W–Ti Permalink

M. Ångqvist, J. M. Rahm, L. Gharaee, and P. Erhart
Physical Review Materials 3, 30597 (2019)

High-entropy alloys as high-temperature thermoelectric materials Permalink

S. Shafeie, S. Guo, Q. Hu, H. Fahlquist, P. Erhart, and A. Palmqvist
Journal of Applied Physics 118, 184905 (2015)

Calculations of excess free energies of precipitates via direct thermodynamic integration across phase boundaries Permalink

B. Sadigh and P. Erhart
Physical Review B 86, 134204 (2012)

Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys Permalink

B. Sadigh, P. Erhart, A. Stukowski, A. Caro, E. Martinez, and L. Zepeda-Ruiz
Physical Review B 85, 184203 (2012)

The influence of short range order on the thermodynamics of Fe-Cr alloys Permalink

G. Bonny, P. Erhart, A. Caro, R. C. Pasianot, L. Malerba, and M. Caro
Modelling and Simulation in Materials Science and Engineering 17, 10758 (2009)

Efficient implementation of the concentration-dependent embedded atom method for molecular dynamics and Monte-Carlo simulations Permalink

A. Stukowski, B. Sadigh, P. Erhart, and A. Caro
Modelling and Simulation in Materials Science and Engineering 17, 31237 (2009)

Composition-dependent interatomic potentials: A systematic approach to modelling multicomponent alloys Permalink

B. Sadigh, P. Erhart, A. Stukowski, and A. Caro
Philosophical Magazine 89, 3371 (2009)

Short-range order and precipitation in Fe-rich Fe-Cr alloys Permalink

P. Erhart, A. Caro, M. Serrano de Caro, and B. Sadigh
Physical Review B 77, 134206 (2008)

Are there stable long-range ordered Fe_1-xCr_x compounds? Permalink

P. Erhart, B. Sadigh, and A. Caro
Applied Physics Letters 92, 141904 (2008)

Thermodynamics of L1₀ ordering in FePt nanoparticles studied by Monte Carlo simulations based on an analytic bond-order potential Permalink

M. Müller, P. Erhart, and K. Albe
Physical Review B 76, 155412 (2007)

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semiconductor

Self-consistent calculations of charge self-trapping energies: A comparative study of polaron formation and migration in PbTiO₃ Permalink

E. Ghorbani, L. Villa, P. Erhart, A. Klein, and K. Albe
Physical Review Materials 6, 30984 (2022)

Energy level alignment of Cu(In,Ga)(S,Se)₂ absorber compounds with In₂S₃, NaIn₅S₈, and CuIn₅S₈ buffer materials Permalink

E. Ghorbani, P. Erhart, and K. Albe
Physical Review Materials 3, 31489 (2019)

New insights on the nature of impurity levels in V-doped In₂S₃: why is it impossible to obtain a metallic intermediate band? Permalink

E. Ghorbani, P. Erhart, and K. Albe
Journal of Materials Chemistry A 7, 7745 (2019)

Plasmon-Induced Direct Hot-Carrier Transfer at Metal-Acceptor Interfaces Permalink

P. V. Kumar, T. P. Rossi, D. Marti-Dafcik, D. Reichmuth, M. Kuisma, P. Erhart, M. J. Puska, and D. J. Norris
ACS Nano 13, 3188 (2019)

Atomicrex - a general purpose tool for the construction of atomic interaction models Permalink

A. Stukowski, E. Fransson, M. Mock, and P. Erhart
Modelling and Simulation in Materials Science and Engineering 25, 23043 (2017)

Contributions of point defects, chemical disorder, and thermal vibrations to electronic properties of Cd_1-xZn_xTe alloys Permalink

D. Åberg, P. Erhart, and V. Lordi
Physical Review B 88, 19073 (2013)

Batteryless Chemical Detection with Semiconductor Nanowires Permalink

X. Wang, Y. Wang, D. Aberg, P. Erhart, N. Misra, A. Noy, A. Hamza, and J. Yang
Advanced Materials 23, 117 (2011)

Theory-guided growth of aluminum antimonide single crystals with optimal properties for radiation detection Permalink

P. Erhart, D. Åberg, B. W. Sturm, K. Wu, and V. Lordi
Applied Physics Letters 97, 142104 (2010)

Extrinsic point defects in aluminum antimonide Permalink

P. Erhart, D. Åberg, and V. Lordi
Physical Review B 81, 195216 (2010)

Charge carrier scattering by defects in semiconductors Permalink

V. Lordi, P. Erhart, and D. Åberg
Physical Review B 81, 235204 (2010)

Intrinsic point defects in aluminum antimonide Permalink

D. Åberg, P. Erhart, A. J. Williamson, and V. Lordi
Physical Review B 77, 165206 (2008)

First principles calculation of point defects and mobility degradation in bulk AlSb for radiation detection application Permalink

V. Lordi, D. Åberg, P. Erhart, and K. J. Wu
Proceedings of the SPIE 6706, doi:10.1117/12.739117 (2007)

Modelling of compound semiconductors: Analytical bond-order potential for gallium, nitrogen and gallium nitride Permalink

J. Nord, K. Albe, P. Erhart, and K. Nordlund
Journal of Physics: Condensed Matter 15, 5649 (2003)

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iron

High-entropy alloys as high-temperature thermoelectric materials Permalink

S. Shafeie, S. Guo, Q. Hu, H. Fahlquist, P. Erhart, and A. Palmqvist
Journal of Applied Physics 118, 184905 (2015)

Thermodynamic and mechanical properties of copper precipitates in α-iron from atomistic simulations Permalink

P. Erhart, J. Marian, and B. Sadigh
Physical Review B 88, 10318 (2013)

Low-Temperature Criticality of Martensitic Transformations of Cu Nanoprecipitates in α-Fe Permalink

P. Erhart and B. Sadigh
Physical Review Letters 111, 11201 (2013)

Calculations of excess free energies of precipitates via direct thermodynamic integration across phase boundaries Permalink

B. Sadigh and P. Erhart
Physical Review B 86, 134204 (2012)

Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys Permalink

B. Sadigh, P. Erhart, A. Stukowski, A. Caro, E. Martinez, and L. Zepeda-Ruiz
Physical Review B 85, 184203 (2012)

Calculation of the substitutional fraction of ion-implanted He in an α-Fe target Permalink

P. Erhart and J. Marian
Journal of Nuclear Materials 414, 426 (2011)

The influence of short range order on the thermodynamics of Fe-Cr alloys Permalink

G. Bonny, P. Erhart, A. Caro, R. C. Pasianot, L. Malerba, and M. Caro
Modelling and Simulation in Materials Science and Engineering 17, 10758 (2009)

Efficient implementation of the concentration-dependent embedded atom method for molecular dynamics and Monte-Carlo simulations Permalink

A. Stukowski, B. Sadigh, P. Erhart, and A. Caro
Modelling and Simulation in Materials Science and Engineering 17, 31237 (2009)

Composition-dependent interatomic potentials: A systematic approach to modelling multicomponent alloys Permalink

B. Sadigh, P. Erhart, A. Stukowski, and A. Caro
Philosophical Magazine 89, 3371 (2009)

Short-range order and precipitation in Fe-rich Fe-Cr alloys Permalink

P. Erhart, A. Caro, M. Serrano de Caro, and B. Sadigh
Physical Review B 77, 134206 (2008)

Are there stable long-range ordered Fe_1-xCr_x compounds? Permalink

P. Erhart, B. Sadigh, and A. Caro
Applied Physics Letters 92, 141904 (2008)

Thermodynamics of L1₀ ordering in FePt nanoparticles studied by Monte Carlo simulations based on an analytic bond-order potential Permalink

M. Müller, P. Erhart, and K. Albe
Physical Review B 76, 155412 (2007)

Analytic bond-order potential for bcc and fcc iron - comparison with established embedded-atom method potentials Permalink

M. Müller, P. Erhart, and K. Albe
Journal of Physics: Condensed Matter 19, 326220 (2007)

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quantum chemistry

Storing energy with molecular photoisomers Permalink

Z. Wang, P. Erhart, T. Li, Z. Zhang, D. Sampedro, Z. Hu, H. A. Wegner, O. Brummel, J. Libuda, M. B. Nielsen, and K. Moth-Poulsen
Joule 5, 3116 (2021)

Vitrification of octonary perylene mixtures with ultralow fragility Permalink

S. Hultmark, A. Cravcenco, K. Kushwaha, S. Mallick, P. Erhart, K. Börjesson, and C. Müller
Science Advances 7, eabi4659 (2021)

Optimizing photon upconversion by decoupling excimer formation and triplet triplet annihilation Permalink

C. Ye, V. Gray, K. Kushwaha, S. K. Singh, P. Erhart, and K. Börjesson
Physical Chemistry Chemical Physics 22, 1715 (2020)

Solvent Effects on the Absorption Profile, Kinetic Stability, and Photoisomerization Process of the Norbornadiene-Quadricyclanes System Permalink

M. Quant, A. Hamrin, A. Lennartson, P. Erhart, and K. Moth-Poulsen
Journal of Physical Chemistry C 123, 7081 (2019)

A Record Chromophore Density in High-Entropy Liquids of Two Low-Melting Perylenes: A New Strategy for Liquid Chromophores Permalink

K. Kushwaha, L. Yu, K. Stranius, S. K. Singh, S. Hultmark, M. N. Iqbal, L. Eriksson, E. Johnston, P. Erhart, C. Müller, and K. Börjesson
Advanced Science 6, 1801650 (2019)

Dithiafulvene derivatized donor-acceptor norbornadienes with redshifted absorption Permalink

M. Mansø, M. D. Kilde, S. K. Singh, P. Erhart, K. Moth-Poulsen, and M. Brøndsted Nielsen
Physical Chemistry Chemical Physics 21, 3092 (2019)

Norbornadiene-based photoswitches with exceptional combination of solar spectrum match and long term energy storage Permalink

M. Jevric, A. U. Petersen, M. Mansø, S. K. Singh, Z. Wang, Ambra, C. Sumby, M. Brøndsted Nielsen, K. Börjesson, P. Erhart, and K. Moth-Poulsen
Chemistry - A European Journal 24, 12767 (2018)

Molecular solar thermal energy storage in photoswitch oligomers increases energy densities and storage times Permalink

M. Mansø, A. U. Petersen, Z. Wang, P. Erhart, M. Brøndsted Nielsen, and K. Moth-Poulsen
Nature Communications 9, 1945 (2018)

Liquid Norbornadiene Photoswitches for Solar Energy Storage Permalink

A. Dreos, Z. Wang, J. Udmark, A. Ström, P. Erhart, K. Börjesson, M. Brøndsted Nielsen, and K. Moth-Poulsen
Advanced Energy Materials 8, 1703401 (2018)

Loss channels in triplet-triplet annihilation photon upconversion: importance of annihilator singlet and triplet surface shapes Permalink

V. Gray, A. Dreos, P. Erhart, B. Albinsson, K. Moth-Poulsen, and M. Abrahamsson
Physical Chemistry Chemical Physics 19, 10931 (2017)

Low Molecular Weight Norbornadiene Derivatives for Molecular Solar-Thermal Energy Storage Permalink

M. Quant, A. Lennartson, A. Dreos, M. Kuisma, P. Erhart, K. Börjesson, and K. Moth-Poulsen
Chemistry - A European Journal 22, 13265 (2016)

Optimization of Norbornadiene Compounds for Solar Thermal Storage by First-Principles Calculations Permalink

M. J. Kuisma, A. M. Lundin, K. Moth-Poulsen, P. Hyldgaard, and P. Erhart
ChemSusChem 9, 1786 (2016)

A Comparative Ab-Initio Study of Substituted Norbornadiene-Quadricyclane Compounds for Solar Thermal Storage Permalink

M. J. Kuisma, A. M. Lundin, K. Moth-Poulsen, P. Hyldgaard, and P. Erhart
Journal of Physical Chemistry C 120, 3635 (2016)

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radiation detection

Excitons in scintillator materials: Optical properties and electron-energy loss spectra of NaI, LaBr₃, BaI₂, and SrI₂ Permalink

A. Schleife, X. Zhang, Q. Li, P. Erhart, and D. Åberg
Journal of Materials Research 32, 56 (2016)

Ab initio prediction of fast non-equilibrium transport of nascent polarons in SrI₂: a key to high-performance scintillation Permalink

F. Zhou, B. Sadigh, P. Erhart, and D. Åberg
npj Computational Materials 2, 16022 (2016)

First-principles study of codoping in lanthanum bromide Permalink

P. Erhart, B. Sadigh, A. Schleife, and D. Åberg
Physical Review B 91, 165206 (2015)

Origin of resolution enhancement by co-doping of scintillators: Insight from electronic structure calculations Permalink

D. Åberg, B. Sadigh, A. Schleife, and P. Erhart
Applied Physics Letters 104, 211908 (2014)

Quasiparticle spectra, absorption spectra, and excitonic properties of NaI and SrI₂ from many-body perturbation theory Permalink

P. Erhart, A. Schleife, B. Sadigh, and D. Åberg
Physical Review B 89, 31322 (2014)

Contributions of point defects, chemical disorder, and thermal vibrations to electronic properties of Cd_1-xZn_xTe alloys Permalink

D. Åberg, P. Erhart, and V. Lordi
Physical Review B 88, 19073 (2013)

Electronic structure of LaBr₃ from quasiparticle self-consistent GW calculations Permalink

D. Åberg, B. Sadigh, and P. Erhart
Physical Review B 85, 125134 (2012)

Theory-guided growth of aluminum antimonide single crystals with optimal properties for radiation detection Permalink

P. Erhart, D. Åberg, B. W. Sturm, K. Wu, and V. Lordi
Applied Physics Letters 97, 142104 (2010)

Extrinsic point defects in aluminum antimonide Permalink

P. Erhart, D. Åberg, and V. Lordi
Physical Review B 81, 195216 (2010)

Charge carrier scattering by defects in semiconductors Permalink

V. Lordi, P. Erhart, and D. Åberg
Physical Review B 81, 235204 (2010)

Intrinsic point defects in aluminum antimonide Permalink

D. Åberg, P. Erhart, A. J. Williamson, and V. Lordi
Physical Review B 77, 165206 (2008)

First principles calculation of point defects and mobility degradation in bulk AlSb for radiation detection application Permalink

V. Lordi, D. Åberg, P. Erhart, and K. J. Wu
Proceedings of the SPIE 6706, doi:10.1117/12.739117 (2007)

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thermal conductivity

calorine: A Python package for constructing and sampling neuroevolution potential models Permalink

E. Lindgren, J. M. Rahm, E. Fransson, F. Eriksson, N. Österbacka, Z. Fan, and P. Erhart
Journal of Open Source Software 9, 6264 (2024)

Quantitative predictions of the thermal conductivity in transition metal dichalcogenides: Impact of point defects in MoS₂ and WS₂ monolayers Permalink

S. Mahendran, J. Carrete, A. Isacsson, G. K. H. Madsen, and P. Erhart
Journal of Physical Chemistry C 128, 1709 (2024)

Tuning the through-plane lattice thermal conductivity in van-der-Waals structures through rotational (dis)ordering Permalink

F. Eriksson, E. Fransson, C. Linderälv, Z. Fan, and P. Erhart
ACS Nano 17, 25565 (2023)

GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations Permalink

Z. Fan, Y. Wang, P. Ying, K. Song, J. Wang, Y. Wang, Z. Zeng, K. Xu, E. Lindgren, J. M. Rahm, A. J. Gabourie, J. Liu, H. Dong, J. Wu, Y. Chen, Z. Zhong, J. Sun, P. Erhart, Y. Su, and T. Ala-Nissila
Journal of Chemical Physics 157, 114801 (2022)

Efficient calculation of the lattice thermal conductivity by atomistic simulations with ab-initio accuracy Permalink

J. Brorsson, A. Hashemi, Z. Fan, E. Fransson, F. Eriksson, T. Ala-Nissila, A. V. Krasheninnikov, H. Komsa, and P. Erhart
Advanced Theory and Simulations 4, 2100217 (2021)

Extremely anisotropic van der Waals thermal conductors Permalink

S. E. Kim, F. Mujid, A. Rai, F. Eriksson, J. Suh, P. Poddar, A. Ray, C. Park, E. Fransson, Y. Zhong, D. A. Muller, P. Erhart, D. G. Cahill, and J. Park
Nature 597, 660 (2021)

Efficient construction of linear models in materials modeling and applications to force constant expansions Permalink

E. Fransson, F. Eriksson, and P. Erhart
npj Computational Materials 6, 135 (2020)

Thermal conductivity in intermetallic clathrates: A first-principles perspective Permalink

D. O. Lindroth, J. Brorsson, E. Fransson, F. Eriksson, A. Palmqvist, and P. Erhart
Physical Review B 100, 19078 (2019)

Effect of local chemistry and structure on thermal transport in doped GaAs Permalink

A. Kundu, F. Otte, J. Carrete, P. Erhart, W. Li, N. Mingo, and G. K. H. Madsen
Physical Review Materials 3, 094602 (2019)

The hiphive package for the extraction of high-order force constants by machine learning Permalink

F. Eriksson, E. Fransson, and P. Erhart
Advanced Theory and Simulations 2, 1800184 (2019)

Thermal transport in van der Waals solids from first-principles calculations Permalink

D. O. Lindroth and P. Erhart
Physical Review B 94, 115205 (2016)

Microscopic Origin of Thermal Conductivity Reduction in Disordered van der Waals Solids Permalink

P. Erhart, P. Hyldgaard, and D. O. Lindroth
Chemistry of Materials 27, 5511 (2015)

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silver

Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators Permalink

J. Fojt, P. Erhart, and C. Schäfer
Nano Letters 24, 11913 (2024)

Tailoring hot-carrier distributions of plasmonic nanostructures through surface alloying Permalink

J. Fojt, T. P. Rossi, P. V. Kumar, and P. Erhart
ACS Nano 18, 6398 (2024)

Hot-carrier transfer across a nanoparticle-molecule junction: The importance of orbital hybridization and level alignment Permalink

J. Fojt, T. P. Rossi, M. Kuisma, and P. Erhart
Nano Letters 22, 8786 (2022)

Dipolar coupling of nanoparticle-molecule assemblies: An efficient approach for studying strong coupling Permalink

J. Fojt, T. P. Rossi, T. J. Antosiewicz, M. Kuisma, and P. Erhart
Journal of Chemical Physics 154, 094109 (2021)

Hot-Carrier Generation in Plasmonic Nanoparticles: The Importance of Atomic Structure Permalink

T. P. Rossi, P. Erhart, and M. Kuisma
ACS Nano 14, 9963 (2020)

Strong plasmon-molecule coupling at the nanoscale revealed by first-principles modeling Permalink

T. P. Rossi, T. Shegai, P. Erhart, and T. J. Antosiewicz
Nature Communications 10, 3336 (2019)

Direct hot-carrier transfer in plasmonic catalysis Permalink

P. V. Kumar, T. P. Rossi, M. Kuisma, P. Erhart, and D. J. Norris
Faraday Discussions 214, 189 (2019)

Plasmon-Induced Direct Hot-Carrier Transfer at Metal-Acceptor Interfaces Permalink

P. V. Kumar, T. P. Rossi, D. Marti-Dafcik, D. Reichmuth, M. Kuisma, P. Erhart, M. J. Puska, and D. J. Norris
ACS Nano 13, 3188 (2019)

Understanding Chemical Ordering in Bimetallic Nanoparticles from Atomic Scale Simulations: The Competition between Bulk, Surface and Strain Permalink

J. M. Rahm and P. Erhart
Journal of Physical Chemistry C 122, 28439 (2018)

Kohn-Sham decomposition in real-time time-dependent density-functional theory: An efficient tool for analyzing plasmonic excitations Permalink

T. P. Rossi, M. Kuisma, M. J. Puska, R. M. Nieminen, and P. Erhart
Journal of Chemical Theory and Computation 13, 4779 (2017)

Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size Permalink

J. M. Rahm and P. Erhart
Nano Letters 17, 5775 (2017)

Finite-temperature properties of nonmagnetic transition metals: Comparison of the performance of constraint-based semilocal and nonlocal functionals Permalink

L. Gharaee, P. Erhart, and P. Hyldgaard
Physical Review B 95, 085147 (2017)

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copper

Tailoring hot-carrier distributions of plasmonic nanostructures through surface alloying Permalink

J. Fojt, T. P. Rossi, P. V. Kumar, and P. Erhart
ACS Nano 18, 6398 (2024)

Hot-carrier transfer across a nanoparticle-molecule junction: The importance of orbital hybridization and level alignment Permalink

J. Fojt, T. P. Rossi, M. Kuisma, and P. Erhart
Nano Letters 22, 8786 (2022)

Hydrogen-driven Surface Segregation in Pd-alloys from Atomic Scale Simulations Permalink

P. Ekborg-Tanner and P. Erhart
Journal of Physical Chemistry C 125, 17248 (2021)

Understanding Chemical Ordering in Bimetallic Nanoparticles from Atomic Scale Simulations: The Competition between Bulk, Surface and Strain Permalink

J. M. Rahm and P. Erhart
Journal of Physical Chemistry C 122, 28439 (2018)

Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size Permalink

J. M. Rahm and P. Erhart
Nano Letters 17, 5775 (2017)

Finite-temperature properties of nonmagnetic transition metals: Comparison of the performance of constraint-based semilocal and nonlocal functionals Permalink

L. Gharaee, P. Erhart, and P. Hyldgaard
Physical Review B 95, 085147 (2017)

High-entropy alloys as high-temperature thermoelectric materials Permalink

S. Shafeie, S. Guo, Q. Hu, H. Fahlquist, P. Erhart, and A. Palmqvist
Journal of Applied Physics 118, 184905 (2015)

Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys Permalink

B. Sadigh, P. Erhart, A. Stukowski, A. Caro, E. Martinez, and L. Zepeda-Ruiz
Physical Review B 85, 184203 (2012)

Atomistic modeling of shock-induced void collapse in copper Permalink

L. P. Dávila, P. Erhart, E. M. Bringa, M. A. Meyers, V. A. Lubarda, M. S. Schneider, R. Becker, and M. Kumar
Applied Physics Letters 86, 161902 (2005)

Atomistic mechanism of shock-induced void collapse in nanoporous metals Permalink

P. Erhart, E. M. Bringa, M. Kumar, and K. Albe
Physical Review B 72, 21572 (2005)

Atomistic shock Hugoniot simulation of single-crystal copper Permalink

E. M. Bringa, J. U. Cazamias, P. Erhart, J. Stölken, N. Tanushev, B. D. Wirth, R. E. Rudd, and M. J. Caturla
Journal of Applied Physics 96, 3793 (2004)

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carbide

Optical line shapes of color centers in solids from classical autocorrelation functions Permalink

C. Linderälv, N. Österbacka, J. Wiktor, and P. Erhart
arXiv:2408.06908 (2024)

Construction and sampling of alloy cluster expansions - A tutorial Permalink

P. Ekborg-Tanner, P. Rosander, E. Fransson, and P. Erhart
PRX Energy 3, 17409 (2024)

Surface Functionalization of 2D MXenes: Trends in Distribution, Composition, and Electronic Properties Permalink

R. Ibragimova, P. Erhart, P. Rinke, and H. Komsa
Journal of Physical Chemistry Letters 12, 2377 (2021)

Photoluminescence line shapes for color centers in silicon carbide from density functional theory calculations Permalink

A. Hashemi, C. Linderälv, A. V. Krasheninnikov, T. Ala-Nissilä, P. Erhart, and H. Komsa
Physical Review B 103, 125203 (2021)

Modeling of vibrational and configurational degrees of freedom in hexagonal and cubic tungsten carbide at high temperatures Permalink

M. Gren, E. Fransson, M. Ångqvist, P. Erhart, and G. Wahnström
Physical Review Materials 5, 033804 (2021)

Local vibrational modes of Si vacancy spin qubits in SiC Permalink

Z. Shang, A. Hashemi, Y. Berencén, H. Komsa, P. Erhart, S. Zhou, M. Helm, A. V. Krasheninnikov, and G. V. Astakhov
Physical Review B 101, 144109 (2020)

Interatomic potentials for the Be-C-H system Permalink

C. Björkas, N. Juslin, H. Timko, K. Vörtler, K. Nordlund, K. Henriksson, and P. Erhart
Journal of Physics: Condensed Matter 21, 445002 (2009)

Molecular dynamics simulations of hydrogen bombardment of tungsten carbide surfaces Permalink

P. Träskelin, N. Juslin, P. Erhart, and K. Nordlund
Physical Review B 75, 174113 (2007)

Molecular Dynamics Simulations of Gas Phase Condensation of Silicon Carbide Nanoparticles Permalink

P. Erhart and K. Albe
Advanced Engineering Materials 10, 937 (2005)

Analytical interatomic potential for modeling nonequilibrium processes in the W-C-H system Permalink

N. Juslin, P. Erhart, P. Träskelin, J. Nord, K. Henriksson, E. Salonen, K. Nordlund, and K. Albe
Journal of Applied Physics 98, 123520 (2005)

Analytical Potential for Atomistic Simulations of Silicon and Silicon Carbide Permalink

P. Erhart and K. Albe
Physical Review B 71, 14985 (2005)

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fusion energy

Structurally driven asymmetric miscibility in the phase diagram of W–Ti Permalink

M. Ångqvist, J. M. Rahm, L. Gharaee, and P. Erhart
Physical Review Materials 3, 30597 (2019)

Mechanism of Re precipitation in irradiated W-Re alloys from kinetic Monte Carlo simulations Permalink

C. Huang, L. Gharaee, Y. Zhao, P. Erhart, and J. Marian
Physical Review B 96, 094108 (2017)

The role of interstitial binding in radiation induced segregation in W-Re alloys Permalink

L. Gharaee, J. Marian, and P. Erhart
Journal of Applied Physics 120, 025901 (2016)

A first-principles investigation of interstitial defects in dilute tungsten alloys Permalink

L. Gharaee and P. Erhart
Journal of Nuclear Materials 467, 448 (2015)

A first-principles study of helium storage in oxides and at oxide-iron interfaces Permalink

P. Erhart
Journal of Applied Physics 111, 113502 (2012)

Calculation of the substitutional fraction of ion-implanted He in an α-Fe target Permalink

P. Erhart and J. Marian
Journal of Nuclear Materials 414, 426 (2011)

The influence of short range order on the thermodynamics of Fe-Cr alloys Permalink

G. Bonny, P. Erhart, A. Caro, R. C. Pasianot, L. Malerba, and M. Caro
Modelling and Simulation in Materials Science and Engineering 17, 10758 (2009)

Interatomic potentials for the Be-C-H system Permalink

C. Björkas, N. Juslin, H. Timko, K. Vörtler, K. Nordlund, K. Henriksson, and P. Erhart
Journal of Physics: Condensed Matter 21, 445002 (2009)

Short-range order and precipitation in Fe-rich Fe-Cr alloys Permalink

P. Erhart, A. Caro, M. Serrano de Caro, and B. Sadigh
Physical Review B 77, 134206 (2008)

Are there stable long-range ordered Fe_1-xCr_x compounds? Permalink

P. Erhart, B. Sadigh, and A. Caro
Applied Physics Letters 92, 141904 (2008)

Molecular dynamics simulations of hydrogen bombardment of tungsten carbide surfaces Permalink

P. Träskelin, N. Juslin, P. Erhart, and K. Nordlund
Physical Review B 75, 174113 (2007)

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palladium

Accelerating Plasmonic Hydrogen Sensors for Inert Gas Environments by Transformer-Based Deep Learning Permalink

V. Martvall, H. K. Moberg, A. Theodoridis, D. Tomeček, P. Ekborg-Tanner, S. Nilsson, G. Volpe, P. Erhart, and C. Langhammer
ACS Sensors ASAP, n/a (2025)

Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen Permalink

P. Ekborg-Tanner, J. M. Rahm, V. Rosendal, M. Bancerek, T. P. Rossi, T. J. Antosiewicz, and P. Erhart
ACS Applied Nano Materials 5, 10225 (2022)

Quantitative predictions of thermodynamic hysteresis: Temperature-dependent character of the phase transition in Pd–H Permalink

J. M. Rahm, J. Löfgren, and P. Erhart
Acta Materialia 227, 117697 (2022)

Hydrogen-driven Surface Segregation in Pd-alloys from Atomic Scale Simulations Permalink

P. Ekborg-Tanner and P. Erhart
Journal of Physical Chemistry C 125, 17248 (2021)

A tale of two phase diagrams: Interplay of ordering and hydrogen uptake in Pd-Au-H Permalink

J. M. Rahm, J. Löfgren, E. Fransson, and P. Erhart
Acta Materialia 211, 116893 (2021)

A Computational Assessment of the Efficacy of Halides as Shape-Directing Agents in Nanoparticle Growth Permalink

J. Löfgren, J. M. Rahm, J. Brorsson, and P. Erhart
Physical Review Materials 4, 096001 (2020)

Understanding Chemical Ordering in Bimetallic Nanoparticles from Atomic Scale Simulations: The Competition between Bulk, Surface and Strain Permalink

J. M. Rahm and P. Erhart
Journal of Physical Chemistry C 122, 28439 (2018)

Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size Permalink

J. M. Rahm and P. Erhart
Nano Letters 17, 5775 (2017)

Finite-temperature properties of nonmagnetic transition metals: Comparison of the performance of constraint-based semilocal and nonlocal functionals Permalink

L. Gharaee, P. Erhart, and P. Hyldgaard
Physical Review B 95, 085147 (2017)

Pressure-induced phase transition in the electronic structure of palladium nitride Permalink

D. Åberg, P. Erhart, J. Crowhurst, J. M. Zaug, A. F. Goncharov, and B. Sadigh
Physical Review B 82, 104116 (2010)

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hydrogen

Accelerating Plasmonic Hydrogen Sensors for Inert Gas Environments by Transformer-Based Deep Learning Permalink

V. Martvall, H. K. Moberg, A. Theodoridis, D. Tomeček, P. Ekborg-Tanner, S. Nilsson, G. Volpe, P. Erhart, and C. Langhammer
ACS Sensors ASAP, n/a (2025)

Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen Permalink

P. Ekborg-Tanner, J. M. Rahm, V. Rosendal, M. Bancerek, T. P. Rossi, T. J. Antosiewicz, and P. Erhart
ACS Applied Nano Materials 5, 10225 (2022)

Quantitative predictions of thermodynamic hysteresis: Temperature-dependent character of the phase transition in Pd–H Permalink

J. M. Rahm, J. Löfgren, and P. Erhart
Acta Materialia 227, 117697 (2022)

Hydrogen-driven Surface Segregation in Pd-alloys from Atomic Scale Simulations Permalink

P. Ekborg-Tanner and P. Erhart
Journal of Physical Chemistry C 125, 17248 (2021)

A tale of two phase diagrams: Interplay of ordering and hydrogen uptake in Pd-Au-H Permalink

J. M. Rahm, J. Löfgren, E. Fransson, and P. Erhart
Acta Materialia 211, 116893 (2021)

Polaronic contributions to oxidation and hole conductivity in acceptor-doped BaZrO₃ Permalink

A. Lindman, P. Erhart, and G. Wahnström
Physical Review B 94, 31364 (2016)

Implications of the band gap problem on oxidation and hydration in acceptor-doped barium zirconate Permalink

A. Lindman, P. Erhart, and G. Wahnström
Physical Review B 91, 245114 (2015)

Molecular dynamics simulations of hydrogen bombardment of tungsten carbide surfaces Permalink

P. Träskelin, N. Juslin, P. Erhart, and K. Nordlund
Physical Review B 75, 174113 (2007)

Analytical interatomic potential for modeling nonequilibrium processes in the W-C-H system Permalink

N. Juslin, P. Erhart, P. Träskelin, J. Nord, K. Henriksson, E. Salonen, K. Nordlund, and K. Albe
Journal of Applied Physics 98, 123520 (2005)

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TCO

A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides Permalink

C. Linderälv, A. Lindman, and P. Erhart
Journal of Physical Chemistry Letters 9, 222 (2018)

Intrinsic energy band alignment of functional oxides Permalink

S. Li, F. Chen, R. Schafranek, T. Bayer, K. Rachut, A. Fuchs, S. Siol, M. Weidner, V. Pfeifer, J. Morasch, C. Ghinea, E. Arveux, R. Günzler, J. Gassmann, C. Körber, Y. Gassenbauer, F. Säuberlich, G. V. Rao, S. Payan, M. Maglione, C. Chirila, L. Pintilie, L. Jia, K. Ellmer, M. Naderer, K. Reichmann, U. Böttger, R. Frunza, H. Uršič, B. Malič, W. Wu, P. Erhart, and A. Klein
physica status solidi - rapid research letters 8, 571 (2014)

Geometry, electronic structure and thermodynamic stability of intrinsic point defects in indium oxide Permalink

P. Agoston, P. Erhart, A. Klein, and K. Albe
Journal of Physics: Condensed Matter 21, 455801 (2009)

Band structure of indium oxide: Indirect versus direct band gap Permalink

P. Erhart, A. Klein, R. G. Egdell, and K. Albe
Physical Review B 75, 153205 (2007)

First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide Permalink

P. Erhart and K. Albe
Physical Review B 73, 115207 (2006)

First-principles study of intrinsic point defects in ZnO: role of band structure, volume relaxation and finite size effects Permalink

P. Erhart, K. Albe, and A. Klein
Physical Review B 73, 205203 (2006)

Diffusion of zinc vacancies and interstitials in zinc oxide Permalink

P. Erhart and K. Albe
Applied Physics Letters 88, 201918 (2006)

Analytic bond-order potential for atomistic simulations of zinc oxide Permalink

P. Erhart, N. Juslin, O. Goy, K. Nordlund, R. Müller, and K. Albe
Journal of Physics: Condensed Matter 18, 6585 (2006)

First-principles study of the structure and stability of oxygen defects in zinc oxide Permalink

P. Erhart, A. Klein, and K. Albe
Physical Review B 72, 085213 (2005)

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thermoelectrics

Strategic optimization of the electronic transport properties of pseudo-ternary clathrates Permalink

J. Brorsson, A. E. C. Palmqvist, and P. Erhart
Advanced Electronic Materials 8, 202100756 (2021)

Investigating the Chemical Ordering in Quaternary Clathrate Ba₈Al_xGa_16-xGe₃₀ Permalink

Y. Zhang, J. Brorsson, T. Kamiyama, T. Saito, P. Erhart, and A. E. C. Palmqvist
Inorganic Chemistry 60, 16977 (2021)

First-principles study of order-disorder transitions in pseudo-binary clathrates Permalink

J. Brorsson, A. E. C. Palmqvist, and P. Erhart
Journal of Physical Chemistry C 125, 22817 (2021)

Order–Disorder Transition in Inorganic Clathrates Controls Electrical Transport Properties Permalink

J. Brorsson, Y. Zhang, A. E. C. Palmqvist, and P. Erhart
Chemistry of Materials 33, 4500 (2021)

Influence of Phase Separation and Spinodal Decomposition on Microstructure of Mg₂Si_1–xSn_x Alloys Permalink

A. Sizov, H. Reardon, B. B. Iversen, P. Erhart, and A. E. C. Palmqvist
Crystal Growth & Design 19, 4927 (2019)

Thermal conductivity in intermetallic clathrates: A first-principles perspective Permalink

D. O. Lindroth, J. Brorsson, E. Fransson, F. Eriksson, A. Palmqvist, and P. Erhart
Physical Review B 100, 19078 (2019)

Understanding chemical ordering in intermetallic clathrates from atomic scale simulations Permalink

M. Ångqvist and P. Erhart
Chemistry of Materials 29, 7554 (2017)

Optimization of the Thermoelectric Power Factor: Coupling between Chemical Order and Transport Properties Permalink

M. Ångqvist, D. O. Lindroth, and P. Erhart
Chemistry of Materials 28, 6877 (2016)

High-entropy alloys as high-temperature thermoelectric materials Permalink

S. Shafeie, S. Guo, Q. Hu, H. Fahlquist, P. Erhart, and A. Palmqvist
Journal of Applied Physics 118, 184905 (2015)

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MOST

Storing energy with molecular photoisomers Permalink

Z. Wang, P. Erhart, T. Li, Z. Zhang, D. Sampedro, Z. Hu, H. A. Wegner, O. Brummel, J. Libuda, M. B. Nielsen, and K. Moth-Poulsen
Joule 5, 3116 (2021)

Solvent Effects on the Absorption Profile, Kinetic Stability, and Photoisomerization Process of the Norbornadiene-Quadricyclanes System Permalink

M. Quant, A. Hamrin, A. Lennartson, P. Erhart, and K. Moth-Poulsen
Journal of Physical Chemistry C 123, 7081 (2019)

Dithiafulvene derivatized donor-acceptor norbornadienes with redshifted absorption Permalink

M. Mansø, M. D. Kilde, S. K. Singh, P. Erhart, K. Moth-Poulsen, and M. Brøndsted Nielsen
Physical Chemistry Chemical Physics 21, 3092 (2019)

Norbornadiene-based photoswitches with exceptional combination of solar spectrum match and long term energy storage Permalink

M. Jevric, A. U. Petersen, M. Mansø, S. K. Singh, Z. Wang, Ambra, C. Sumby, M. Brøndsted Nielsen, K. Börjesson, P. Erhart, and K. Moth-Poulsen
Chemistry - A European Journal 24, 12767 (2018)

Molecular solar thermal energy storage in photoswitch oligomers increases energy densities and storage times Permalink

M. Mansø, A. U. Petersen, Z. Wang, P. Erhart, M. Brøndsted Nielsen, and K. Moth-Poulsen
Nature Communications 9, 1945 (2018)

Liquid Norbornadiene Photoswitches for Solar Energy Storage Permalink

A. Dreos, Z. Wang, J. Udmark, A. Ström, P. Erhart, K. Börjesson, M. Brøndsted Nielsen, and K. Moth-Poulsen
Advanced Energy Materials 8, 1703401 (2018)

Low Molecular Weight Norbornadiene Derivatives for Molecular Solar-Thermal Energy Storage Permalink

M. Quant, A. Lennartson, A. Dreos, M. Kuisma, P. Erhart, K. Börjesson, and K. Moth-Poulsen
Chemistry - A European Journal 22, 13265 (2016)

Optimization of Norbornadiene Compounds for Solar Thermal Storage by First-Principles Calculations Permalink

M. J. Kuisma, A. M. Lundin, K. Moth-Poulsen, P. Hyldgaard, and P. Erhart
ChemSusChem 9, 1786 (2016)

A Comparative Ab-Initio Study of Substituted Norbornadiene-Quadricyclane Compounds for Solar Thermal Storage Permalink

M. J. Kuisma, A. M. Lundin, K. Moth-Poulsen, P. Hyldgaard, and P. Erhart
Journal of Physical Chemistry C 120, 3635 (2016)

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norbornadiene

Storing energy with molecular photoisomers Permalink

Z. Wang, P. Erhart, T. Li, Z. Zhang, D. Sampedro, Z. Hu, H. A. Wegner, O. Brummel, J. Libuda, M. B. Nielsen, and K. Moth-Poulsen
Joule 5, 3116 (2021)

Solvent Effects on the Absorption Profile, Kinetic Stability, and Photoisomerization Process of the Norbornadiene-Quadricyclanes System Permalink

M. Quant, A. Hamrin, A. Lennartson, P. Erhart, and K. Moth-Poulsen
Journal of Physical Chemistry C 123, 7081 (2019)

Dithiafulvene derivatized donor-acceptor norbornadienes with redshifted absorption Permalink

M. Mansø, M. D. Kilde, S. K. Singh, P. Erhart, K. Moth-Poulsen, and M. Brøndsted Nielsen
Physical Chemistry Chemical Physics 21, 3092 (2019)

Norbornadiene-based photoswitches with exceptional combination of solar spectrum match and long term energy storage Permalink

M. Jevric, A. U. Petersen, M. Mansø, S. K. Singh, Z. Wang, Ambra, C. Sumby, M. Brøndsted Nielsen, K. Börjesson, P. Erhart, and K. Moth-Poulsen
Chemistry - A European Journal 24, 12767 (2018)

Molecular solar thermal energy storage in photoswitch oligomers increases energy densities and storage times Permalink

M. Mansø, A. U. Petersen, Z. Wang, P. Erhart, M. Brøndsted Nielsen, and K. Moth-Poulsen
Nature Communications 9, 1945 (2018)

Liquid Norbornadiene Photoswitches for Solar Energy Storage Permalink

A. Dreos, Z. Wang, J. Udmark, A. Ström, P. Erhart, K. Börjesson, M. Brøndsted Nielsen, and K. Moth-Poulsen
Advanced Energy Materials 8, 1703401 (2018)

Low Molecular Weight Norbornadiene Derivatives for Molecular Solar-Thermal Energy Storage Permalink

M. Quant, A. Lennartson, A. Dreos, M. Kuisma, P. Erhart, K. Börjesson, and K. Moth-Poulsen
Chemistry - A European Journal 22, 13265 (2016)

Optimization of Norbornadiene Compounds for Solar Thermal Storage by First-Principles Calculations Permalink

M. J. Kuisma, A. M. Lundin, K. Moth-Poulsen, P. Hyldgaard, and P. Erhart
ChemSusChem 9, 1786 (2016)

A Comparative Ab-Initio Study of Substituted Norbornadiene-Quadricyclane Compounds for Solar Thermal Storage Permalink

M. J. Kuisma, A. M. Lundin, K. Moth-Poulsen, P. Hyldgaard, and P. Erhart
Journal of Physical Chemistry C 120, 3635 (2016)

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cluster expansion

High-throughput characterization of transition metal dichalcogenide alloys: Thermodynamic stability and electronic band alignment Permalink

C. Linderälv, J. M. Rahm, and P. Erhart
Chemistry of Materials 34, 9364 (2022)

Strategic optimization of the electronic transport properties of pseudo-ternary clathrates Permalink

J. Brorsson, A. E. C. Palmqvist, and P. Erhart
Advanced Electronic Materials 8, 202100756 (2021)

Investigating the Chemical Ordering in Quaternary Clathrate Ba₈Al_xGa_16-xGe₃₀ Permalink

Y. Zhang, J. Brorsson, T. Kamiyama, T. Saito, P. Erhart, and A. E. C. Palmqvist
Inorganic Chemistry 60, 16977 (2021)

First-principles study of order-disorder transitions in pseudo-binary clathrates Permalink

J. Brorsson, A. E. C. Palmqvist, and P. Erhart
Journal of Physical Chemistry C 125, 22817 (2021)

Order–Disorder Transition in Inorganic Clathrates Controls Electrical Transport Properties Permalink

J. Brorsson, Y. Zhang, A. E. C. Palmqvist, and P. Erhart
Chemistry of Materials 33, 4500 (2021)

To every rule there is an exception: A rational extension of Loewenstein’s rule Permalink

M. Fant, M. Ångqvist, A. Hellman, and P. Erhart
Angewandte Chemie - International Edition 60, 5132 (2021)

Thermal conductivity in intermetallic clathrates: A first-principles perspective Permalink

D. O. Lindroth, J. Brorsson, E. Fransson, F. Eriksson, A. Palmqvist, and P. Erhart
Physical Review B 100, 19078 (2019)

Understanding chemical ordering in intermetallic clathrates from atomic scale simulations Permalink

M. Ångqvist and P. Erhart
Chemistry of Materials 29, 7554 (2017)

Optimization of the Thermoelectric Power Factor: Coupling between Chemical Order and Transport Properties Permalink

M. Ångqvist, D. O. Lindroth, and P. Erhart
Chemistry of Materials 28, 6877 (2016)

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ABOP

Atomicrex - a general purpose tool for the construction of atomic interaction models Permalink

A. Stukowski, E. Fransson, M. Mock, and P. Erhart
Modelling and Simulation in Materials Science and Engineering 25, 23043 (2017)

Interatomic potentials for the Be-C-H system Permalink

C. Björkas, N. Juslin, H. Timko, K. Vörtler, K. Nordlund, K. Henriksson, and P. Erhart
Journal of Physics: Condensed Matter 21, 445002 (2009)

Thermodynamics of L1₀ ordering in FePt nanoparticles studied by Monte Carlo simulations based on an analytic bond-order potential Permalink

M. Müller, P. Erhart, and K. Albe
Physical Review B 76, 155412 (2007)

Analytic bond-order potential for bcc and fcc iron - comparison with established embedded-atom method potentials Permalink

M. Müller, P. Erhart, and K. Albe
Journal of Physics: Condensed Matter 19, 326220 (2007)

Analytic bond-order potential for atomistic simulations of zinc oxide Permalink

P. Erhart, N. Juslin, O. Goy, K. Nordlund, R. Müller, and K. Albe
Journal of Physics: Condensed Matter 18, 6585 (2006)

Analytical interatomic potential for modeling nonequilibrium processes in the W-C-H system Permalink

N. Juslin, P. Erhart, P. Träskelin, J. Nord, K. Henriksson, E. Salonen, K. Nordlund, and K. Albe
Journal of Applied Physics 98, 123520 (2005)

Analytical Potential for Atomistic Simulations of Silicon and Silicon Carbide Permalink

P. Erhart and K. Albe
Physical Review B 71, 14985 (2005)

Modelling of compound semiconductors: Analytical bond-order potential for gallium, nitrogen and gallium nitride Permalink

J. Nord, K. Albe, P. Erhart, and K. Nordlund
Journal of Physics: Condensed Matter 15, 5649 (2003)

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shock

Relating Atomic Energy, Radius and Electronegativity Through Compression Permalink

M. Rahm, P. Erhart, and R. Cammi
Chemical Sciences 12, 2397 (2021)

Molecular dynamics simulations of shock-induced plasticity in tantalum Permalink

D. Tramontina, P. Erhart, T. Germann, J. Hawreliak, A. Higginbotham, N. Park, R. Ravelo, A. Stukowski, M. Suggit, Y. Tang, J. Wark, and E. Bringa
High Energy Density Physics 10, 9 (2014)

Molecular dynamics simulations of shock-induced deformation twinning of a body-centered-cubic metal Permalink

A. Higginbotham, M. J. Suggit, E. M. Bringa, P. Erhart, J. A. Hawreliak, G. Mogni, N. Park, B. A. Remington, and J. S. Wark
Physical Review B 88, 104105 (2013)

Phonon instabilities in uniaxially compressed fcc metals as seen in molecular dynamics simulations Permalink

G. Kimminau, P. Erhart, E. M. Bringa, B. Remington, and J. S. Wark
Physical Review B 81, 092102 (2010)

Molecular dynamics simulations of shock compression of nickel: From monocrystals to nanocrystals Permalink

H. N. Jarmakani, E. M. Bringa, P. Erhart, B. A. Remington, Y. M. Wang, N. Q. Vo, and M. A. Meyers
Acta Materialia 56, 5584 (2008)

Atomistic modeling of shock-induced void collapse in copper Permalink

L. P. Dávila, P. Erhart, E. M. Bringa, M. A. Meyers, V. A. Lubarda, M. S. Schneider, R. Becker, and M. Kumar
Applied Physics Letters 86, 161902 (2005)

Atomistic mechanism of shock-induced void collapse in nanoporous metals Permalink

P. Erhart, E. M. Bringa, M. Kumar, and K. Albe
Physical Review B 72, 21572 (2005)

Atomistic shock Hugoniot simulation of single-crystal copper Permalink

E. M. Bringa, J. U. Cazamias, P. Erhart, J. Stölken, N. Tanushev, B. D. Wirth, R. E. Rudd, and M. J. Caturla
Journal of Applied Physics 96, 3793 (2004)

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tungsten

Modeling of vibrational and configurational degrees of freedom in hexagonal and cubic tungsten carbide at high temperatures Permalink

M. Gren, E. Fransson, M. Ångqvist, P. Erhart, and G. Wahnström
Physical Review Materials 5, 033804 (2021)

Structurally driven asymmetric miscibility in the phase diagram of W–Ti Permalink

M. Ångqvist, J. M. Rahm, L. Gharaee, and P. Erhart
Physical Review Materials 3, 30597 (2019)

Mechanism of Re precipitation in irradiated W-Re alloys from kinetic Monte Carlo simulations Permalink

C. Huang, L. Gharaee, Y. Zhao, P. Erhart, and J. Marian
Physical Review B 96, 094108 (2017)

Finite-temperature properties of nonmagnetic transition metals: Comparison of the performance of constraint-based semilocal and nonlocal functionals Permalink

L. Gharaee, P. Erhart, and P. Hyldgaard
Physical Review B 95, 085147 (2017)

The role of interstitial binding in radiation induced segregation in W-Re alloys Permalink

L. Gharaee, J. Marian, and P. Erhart
Journal of Applied Physics 120, 025901 (2016)

A first-principles investigation of interstitial defects in dilute tungsten alloys Permalink

L. Gharaee and P. Erhart
Journal of Nuclear Materials 467, 448 (2015)

Molecular dynamics simulations of hydrogen bombardment of tungsten carbide surfaces Permalink

P. Träskelin, N. Juslin, P. Erhart, and K. Nordlund
Physical Review B 75, 174113 (2007)

Analytical interatomic potential for modeling nonequilibrium processes in the W-C-H system Permalink

N. Juslin, P. Erhart, P. Träskelin, J. Nord, K. Henriksson, E. Salonen, K. Nordlund, and K. Albe
Journal of Applied Physics 98, 123520 (2005)

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ferroelectric

Dopants and dopant-vacancy complexes in tetragonal lead titanate: A systematic first principles study Permalink

P. Erhart and K. Albe
Computational Materials Science 103, 224 (2015)

Surface potential at a ferroelectric grain due to asymmetric screening of depolarization fields Permalink

Y. A. Genenko, O. Hirsch, and P. Erhart
Journal of Applied Physics 115, 104102 (2014)

Formation and switching of defect dipoles in acceptor-doped lead titanate: A kinetic model based on first-principles calculations Permalink

P. Erhart, P. Träskelin, and K. Albe
Physical Review B 88, 10311 (2013)

Potential barrier at the ferroelectric grain boundary due to asymmetric screening of depolarization fields Permalink

Y. A. Genenko, O. Hirsch, and P. Erhart
Applications of Ferroelectrics held jointly with 2012 European Conference on the Applications of Polar Dielectrics and 2012 International Symposium Piezoresponse Force Microscopy and Nanoscale Phenomena in Polar Materials (ISAF/ECAPD/PFM), 2012 International Symposium (2012)

Modeling the electrical conductivity in BaTiO₃ on the basis of first-principles calculations Permalink

P. Erhart and K. Albe
Journal of Applied Physics 104, 18637 (2008)

Defect-dipole formation in copper-doped PbTiO₃ ferroelectrics Permalink

R. Eichel, P. Erhart, P. Träskelin, K. Albe, H. Kungl, and M. J. Hoffmann
Physical Review Letters 100, 095504 (2008)

Thermodynamics of mono- and di-vacancies in barium titanate Permalink

P. Erhart and K. Albe
Journal of Applied Physics 102, 084111 (2007)

Association of oxygen vacancies with impurity metal ions in lead titanate Permalink

P. Erhart, R. Eichel, P. Träskelin, and K. Albe
Physical Review B 76, 174116 (2007)

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electronic structure

Self-consistent calculations of charge self-trapping energies: A comparative study of polaron formation and migration in PbTiO₃ Permalink

E. Ghorbani, L. Villa, P. Erhart, A. Klein, and K. Albe
Physical Review Materials 6, 30984 (2022)

Energy level alignment of Cu(In,Ga)(S,Se)₂ absorber compounds with In₂S₃, NaIn₅S₈, and CuIn₅S₈ buffer materials Permalink

E. Ghorbani, P. Erhart, and K. Albe
Physical Review Materials 3, 31489 (2019)

New insights on the nature of impurity levels in V-doped In₂S₃: why is it impossible to obtain a metallic intermediate band? Permalink

E. Ghorbani, P. Erhart, and K. Albe
Journal of Materials Chemistry A 7, 7745 (2019)

Ab initio prediction of fast non-equilibrium transport of nascent polarons in SrI₂: a key to high-performance scintillation Permalink

F. Zhou, B. Sadigh, P. Erhart, and D. Åberg
npj Computational Materials 2, 16022 (2016)

Intrinsic energy band alignment of functional oxides Permalink

S. Li, F. Chen, R. Schafranek, T. Bayer, K. Rachut, A. Fuchs, S. Siol, M. Weidner, V. Pfeifer, J. Morasch, C. Ghinea, E. Arveux, R. Günzler, J. Gassmann, C. Körber, Y. Gassenbauer, F. Säuberlich, G. V. Rao, S. Payan, M. Maglione, C. Chirila, L. Pintilie, L. Jia, K. Ellmer, M. Naderer, K. Reichmann, U. Böttger, R. Frunza, H. Uršič, B. Malič, W. Wu, P. Erhart, and A. Klein
physica status solidi - rapid research letters 8, 571 (2014)

Energy Band Alignment between Anatase and Rutile TiO₂ Permalink

V. Pfeifer, P. Erhart, S. Li, K. Rachut, J. Morasch, J. Brötz, P. Reckers, T. Mayer, S. Rühle, A. Zaban, I. Mora Seró, J. Bisquert, W. Jaegermann, and A. Klein
Journal of Physical Chemistry Letters 4, 4182 (2013)

First-Principles Calculations of the Urbach Tail in the Optical Absorption Spectra of Silica Glass Permalink

B. Sadigh, P. Erhart, D. Åberg, A. Trave, E. Schwegler, and J. Bude
Physical Review Letters 106, 12033 (2011)

Band structure of indium oxide: Indirect versus direct band gap Permalink

P. Erhart, A. Klein, R. G. Egdell, and K. Albe
Physical Review B 75, 153205 (2007)

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phase transition

Quantitative predictions of thermodynamic hysteresis: Temperature-dependent character of the phase transition in Pd–H Permalink

J. M. Rahm, J. Löfgren, and P. Erhart
Acta Materialia 227, 117697 (2022)

Investigating the Chemical Ordering in Quaternary Clathrate Ba₈Al_xGa_16-xGe₃₀ Permalink

Y. Zhang, J. Brorsson, T. Kamiyama, T. Saito, P. Erhart, and A. E. C. Palmqvist
Inorganic Chemistry 60, 16977 (2021)

First-principles study of order-disorder transitions in pseudo-binary clathrates Permalink

J. Brorsson, A. E. C. Palmqvist, and P. Erhart
Journal of Physical Chemistry C 125, 22817 (2021)

Influence of Phase Separation and Spinodal Decomposition on Microstructure of Mg₂Si_1–xSn_x Alloys Permalink

A. Sizov, H. Reardon, B. B. Iversen, P. Erhart, and A. E. C. Palmqvist
Crystal Growth & Design 19, 4927 (2019)

Reversible metal-insulator transition of Ar-irradiated LaAlO₃/SrTiO₃ interfaces Permalink

P. P. Aurino, A. Kalabukhov, N. Tuzla, E. Olsson, A. Klein, P. Erhart, Y. A. Boikov, I. T. Serenkov, V. I. Sakharov, T. Claeson, and D. Winkler
Physical Review B 92, 155130 (2015)

Thermodynamic and mechanical properties of copper precipitates in α-iron from atomistic simulations Permalink

P. Erhart, J. Marian, and B. Sadigh
Physical Review B 88, 10318 (2013)

Low-Temperature Criticality of Martensitic Transformations of Cu Nanoprecipitates in α-Fe Permalink

P. Erhart and B. Sadigh
Physical Review Letters 111, 11201 (2013)

Pressure-induced phase transition in the electronic structure of palladium nitride Permalink

D. Åberg, P. Erhart, J. Crowhurst, J. M. Zaug, A. F. Goncharov, and B. Sadigh
Physical Review B 82, 104116 (2010)

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surfaces

The Fermi Energy as Common Parameter to Describe Charge Compensation Mechanisms: A Path to Fermi Level Engineering of Oxide Electroceramics Permalink

A. Klein, K. Albe, N. Bein, O. Clemens, K. A. Creutz, P. Erhart, M. Frericks, E. Ghorbani, J. P. Hofmann, B. Huang, B. Kaiser, U. Kolb, J. Koruza, C. Kübel, K. N. S. Lohaus, J. Rödel, J. Rohrer, W. Rheinheimer, R. A. Souza, V. Streibel, A. Weidenkaff, M. Widenmeyer, B. Xu, and H. Zhang
Journal of Electroceramics 51, 147 (2023)

Hydrogen-driven Surface Segregation in Pd-alloys from Atomic Scale Simulations Permalink

P. Ekborg-Tanner and P. Erhart
Journal of Physical Chemistry C 125, 17248 (2021)

A Computational Assessment of the Efficacy of Halides as Shape-Directing Agents in Nanoparticle Growth Permalink

J. Löfgren, J. M. Rahm, J. Brorsson, and P. Erhart
Physical Review Materials 4, 096001 (2020)

Understanding Interactions Driving the Template-Directed Self-Assembly of Colloidal Nanoparticles at Surfaces Permalink

J. Eklöf-Österberg, J. Löfgren, P. Erhart, and K. Moth-Poulsen
Journal of Physical Chemistry C 124, 4660 (2020)

Electric-field-controlled reversible order-disorder switching of a metal tip surface Permalink

L. de Knoop, M. J. Kuisma, J. Löfgren, K. Lodewijks, M. Thuvander, P. Erhart, A. Dmitriev, and E. Olsson
Physical Review Materials 2, 085006 (2018)

Understanding the Phase Diagram of Self-Assembled Monolayers of Alkanethiolates on Gold Permalink

J. Löfgren, H. Grönbeck, K. Moth-Poulsen, and P. Erhart
Journal of Physical Chemistry C 120, 12059 (2016)

Anisotropic growth of gold nanoparticles using cationic gemini surfactants: effects of structure variations in head and tail groups Permalink

T. Jain, A. R. Tehrani-Bagha, H. Shekhar, R. Crawford, E. Johnson, K. Nørgaard, K. Holmberg, P. Erhart, and K. Moth-Poulsen
Journal of Materials Chemistry C 2, 994 (2014)

Batteryless Chemical Detection with Semiconductor Nanowires Permalink

X. Wang, Y. Wang, D. Aberg, P. Erhart, N. Misra, A. Noy, A. Hamza, and J. Yang
Advanced Materials 23, 117 (2011)

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halide

Small Electron Polarons in CsPbBr₃: Competition between Electron Localization and Delocalization Permalink

N. Österbacka, P. Erhart, S. Falletta, A. Pasquarello, and J. Wiktor
Chemistry of Materials 32, 8393 (2020)

Excitons in scintillator materials: Optical properties and electron-energy loss spectra of NaI, LaBr₃, BaI₂, and SrI₂ Permalink

A. Schleife, X. Zhang, Q. Li, P. Erhart, and D. Åberg
Journal of Materials Research 32, 56 (2016)

Ab initio prediction of fast non-equilibrium transport of nascent polarons in SrI₂: a key to high-performance scintillation Permalink

F. Zhou, B. Sadigh, P. Erhart, and D. Åberg
npj Computational Materials 2, 16022 (2016)

Variational polaron self-interaction-corrected total-energy functional for charge excitations in insulators Permalink

B. Sadigh, P. Erhart, and D. Åberg
Physical Review B 92, 31362 (2015)

First-principles study of codoping in lanthanum bromide Permalink

P. Erhart, B. Sadigh, A. Schleife, and D. Åberg
Physical Review B 91, 165206 (2015)

Origin of resolution enhancement by co-doping of scintillators: Insight from electronic structure calculations Permalink

D. Åberg, B. Sadigh, A. Schleife, and P. Erhart
Applied Physics Letters 104, 211908 (2014)

Quasiparticle spectra, absorption spectra, and excitonic properties of NaI and SrI₂ from many-body perturbation theory Permalink

P. Erhart, A. Schleife, B. Sadigh, and D. Åberg
Physical Review B 89, 31322 (2014)

Electronic structure of LaBr₃ from quasiparticle self-consistent GW calculations Permalink

D. Åberg, B. Sadigh, and P. Erhart
Physical Review B 85, 125134 (2012)

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clathrate

Strategic optimization of the electronic transport properties of pseudo-ternary clathrates Permalink

J. Brorsson, A. E. C. Palmqvist, and P. Erhart
Advanced Electronic Materials 8, 202100756 (2021)

Investigating the Chemical Ordering in Quaternary Clathrate Ba₈Al_xGa_16-xGe₃₀ Permalink

Y. Zhang, J. Brorsson, T. Kamiyama, T. Saito, P. Erhart, and A. E. C. Palmqvist
Inorganic Chemistry 60, 16977 (2021)

Efficient calculation of the lattice thermal conductivity by atomistic simulations with ab-initio accuracy Permalink

J. Brorsson, A. Hashemi, Z. Fan, E. Fransson, F. Eriksson, T. Ala-Nissila, A. V. Krasheninnikov, H. Komsa, and P. Erhart
Advanced Theory and Simulations 4, 2100217 (2021)

First-principles study of order-disorder transitions in pseudo-binary clathrates Permalink

J. Brorsson, A. E. C. Palmqvist, and P. Erhart
Journal of Physical Chemistry C 125, 22817 (2021)

Order–Disorder Transition in Inorganic Clathrates Controls Electrical Transport Properties Permalink

J. Brorsson, Y. Zhang, A. E. C. Palmqvist, and P. Erhart
Chemistry of Materials 33, 4500 (2021)

Thermal conductivity in intermetallic clathrates: A first-principles perspective Permalink

D. O. Lindroth, J. Brorsson, E. Fransson, F. Eriksson, A. Palmqvist, and P. Erhart
Physical Review B 100, 19078 (2019)

Understanding chemical ordering in intermetallic clathrates from atomic scale simulations Permalink

M. Ångqvist and P. Erhart
Chemistry of Materials 29, 7554 (2017)

Optimization of the Thermoelectric Power Factor: Coupling between Chemical Order and Transport Properties Permalink

M. Ångqvist, D. O. Lindroth, and P. Erhart
Chemistry of Materials 28, 6877 (2016)

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cluster expansions

Construction and sampling of alloy cluster expansions - A tutorial Permalink

P. Ekborg-Tanner, P. Rosander, E. Fransson, and P. Erhart
PRX Energy 3, 17409 (2024)

Quantitative predictions of thermodynamic hysteresis: Temperature-dependent character of the phase transition in Pd–H Permalink

J. M. Rahm, J. Löfgren, and P. Erhart
Acta Materialia 227, 117697 (2022)

Hydrogen-driven Surface Segregation in Pd-alloys from Atomic Scale Simulations Permalink

P. Ekborg-Tanner and P. Erhart
Journal of Physical Chemistry C 125, 17248 (2021)

A tale of two phase diagrams: Interplay of ordering and hydrogen uptake in Pd-Au-H Permalink

J. M. Rahm, J. Löfgren, E. Fransson, and P. Erhart
Acta Materialia 211, 116893 (2021)

Surface Functionalization of 2D MXenes: Trends in Distribution, Composition, and Electronic Properties Permalink

R. Ibragimova, P. Erhart, P. Rinke, and H. Komsa
Journal of Physical Chemistry Letters 12, 2377 (2021)

Modeling of vibrational and configurational degrees of freedom in hexagonal and cubic tungsten carbide at high temperatures Permalink

M. Gren, E. Fransson, M. Ångqvist, P. Erhart, and G. Wahnström
Physical Review Materials 5, 033804 (2021)

icet - A Python library for constructing and sampling alloy cluster expansions Permalink

M. Ångqvist, W. A. Muñoz, J. M. Rahm, E. Fransson, C. Durniak, P. Rozyczko, T. H. Rod, and P. Erhart
Advanced Theory and Simulations 2, 1900015 (2019)

Structurally driven asymmetric miscibility in the phase diagram of W–Ti Permalink

M. Ångqvist, J. M. Rahm, L. Gharaee, and P. Erhart
Physical Review Materials 3, 30597 (2019)

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machine learning

Accelerating Plasmonic Hydrogen Sensors for Inert Gas Environments by Transformer-Based Deep Learning Permalink

V. Martvall, H. K. Moberg, A. Theodoridis, D. Tomeček, P. Ekborg-Tanner, S. Nilsson, G. Volpe, P. Erhart, and C. Langhammer
ACS Sensors ASAP, n/a (2025)

General-purpose machine-learned potential for 16 elemental metals and their alloys Permalink

K. Song, R. Zhao, J. Liu, Y. Wang, E. Lindgren, Y. Wang, S. Chen, K. Xu, T. Liang, P. Ying, N. Xu, Z. Zhao, J. Shi, J. Wang, S. Lyu, Z. Zeng, S. Liang, H. Dong, L. Sun, Y. Chen, Z. Zhang, W. Guo, P. Qian, J. Sun, P. Erhart, T. Ala-Nissila, Y. Su, and Z. Fan
Nature Communications 15, 10208 (2024)

Machine Learning-Based Interpretation of Optical Properties of Colloidal Gold with Convolutional Neural Networks Permalink

F. Bilén, P. Ekborg-Tanner, A. Balzano, M. Ughetto, R. R. da Silva, H. Schomaker, P. Erhart, K. Moth-Poulsen, and R. Bordes
The Journal of Physical Chemistry C 128, 13909 (2024)

Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra Permalink

N. Xu, P. Rosander, C. Schäfer, E. Lindgren, N. Österbacka, M. Fang, W. Chen, Y. He, Z. Fan, and P. Erhart
Journal of Chemical Theory and Computation 20, 3273 (2024)

calorine: A Python package for constructing and sampling neuroevolution potential models Permalink

E. Lindgren, J. M. Rahm, E. Fransson, F. Eriksson, N. Österbacka, Z. Fan, and P. Erhart
Journal of Open Source Software 9, 6264 (2024)

Machine Learning for Polaritonic Chemistry: Accessing chemical kinetics Permalink

C. Schäfer, J. Fojt, E. Lindgren, and P. Erhart
Journal of the American Chemical Society 146, 5402 (2024)

GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations Permalink

Z. Fan, Y. Wang, P. Ying, K. Song, J. Wang, Y. Wang, Z. Zeng, K. Xu, E. Lindgren, J. M. Rahm, A. J. Gabourie, J. Liu, H. Dong, J. Wu, Y. Chen, Z. Zhong, J. Sun, P. Erhart, Y. Su, and T. Ala-Nissila
Journal of Chemical Physics 157, 114801 (2022)

Efficient construction of linear models in materials modeling and applications to force constant expansions Permalink

E. Fransson, F. Eriksson, and P. Erhart
npj Computational Materials 6, 135 (2020)

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soft modes

Untangling the Raman spectrum of cubic and tetragonal BaZrO₃ Permalink

P. Rosander, E. Fransson, N. Österbacka, P. Erhart, and G. Wahnström
arXiv:2409.16161 (2024)

Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials Permalink

P. Ying, W. Zhou, L. Svensson, E. Berger, E. Fransson, F. Eriksson, K. Xu, T. Liang, J. Xu, B. Song, S. Chen, P. Erhart, and Z. Fan
arXiv:2409.04430 (2024)

Impact of Organic Spacers and Dimensionality on Templating of Halide Perovskites Permalink

E. Fransson, J. Wiktor, and P. Erhart
ACS Energy Letters 9, 3947 (2024)

Understanding correlations in BaZrO₃: Structure and dynamics on the nano-scale Permalink

E. Fransson, P. Rosander, P. Erhart, and G. Wahnström
Chemistry of Materials 36, 514 (2024)

Revealing the free energy landscape of halide perovskites: Metastability and transition characters in CsPbBr₃ and MAPbI₃ Permalink

E. Fransson, J. M. Rahm, J. Wiktor, and P. Erhart
Chemistry of Materials 35, 8229 (2023)

Phase transitions in inorganic halide perovskites from machine-learned potentials Permalink

E. Fransson, J. Wiktor, and P. Erhart
Journal of Physical Chemistry C 127, 13773 (2023)

Limits of the phonon quasi-particle picture at the cubic-to-tetragonal phase transition in halide perovskites Permalink

E. Fransson, P. Rosander, F. Eriksson, J. M. Rahm, T. Tadano, and P. Erhart
Communications Physics 6, 173 (2023)

Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations Permalink

J. Wiktor, E. Fransson, D. Kubicki, and P. Erhart
Chemistry of Materials 35, 6737 (2023)

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defect dipoles

Dopants and dopant-vacancy complexes in tetragonal lead titanate: A systematic first principles study Permalink

P. Erhart and K. Albe
Computational Materials Science 103, 224 (2015)

Surface potential at a ferroelectric grain due to asymmetric screening of depolarization fields Permalink

Y. A. Genenko, O. Hirsch, and P. Erhart
Journal of Applied Physics 115, 104102 (2014)

Formation and switching of defect dipoles in acceptor-doped lead titanate: A kinetic model based on first-principles calculations Permalink

P. Erhart, P. Träskelin, and K. Albe
Physical Review B 88, 10311 (2013)

Potential barrier at the ferroelectric grain boundary due to asymmetric screening of depolarization fields Permalink

Y. A. Genenko, O. Hirsch, and P. Erhart
Applications of Ferroelectrics held jointly with 2012 European Conference on the Applications of Polar Dielectrics and 2012 International Symposium Piezoresponse Force Microscopy and Nanoscale Phenomena in Polar Materials (ISAF/ECAPD/PFM), 2012 International Symposium (2012)

Defect-dipole formation in copper-doped PbTiO₃ ferroelectrics Permalink

R. Eichel, P. Erhart, P. Träskelin, K. Albe, H. Kungl, and M. J. Hoffmann
Physical Review Letters 100, 095504 (2008)

Thermodynamics of mono- and di-vacancies in barium titanate Permalink

P. Erhart and K. Albe
Journal of Applied Physics 102, 084111 (2007)

Association of oxygen vacancies with impurity metal ions in lead titanate Permalink

P. Erhart, R. Eichel, P. Träskelin, and K. Albe
Physical Review B 76, 174116 (2007)

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scintillator

Excitons in scintillator materials: Optical properties and electron-energy loss spectra of NaI, LaBr₃, BaI₂, and SrI₂ Permalink

A. Schleife, X. Zhang, Q. Li, P. Erhart, and D. Åberg
Journal of Materials Research 32, 56 (2016)

Ab initio prediction of fast non-equilibrium transport of nascent polarons in SrI₂: a key to high-performance scintillation Permalink

F. Zhou, B. Sadigh, P. Erhart, and D. Åberg
npj Computational Materials 2, 16022 (2016)

Variational polaron self-interaction-corrected total-energy functional for charge excitations in insulators Permalink

B. Sadigh, P. Erhart, and D. Åberg
Physical Review B 92, 31362 (2015)

First-principles study of codoping in lanthanum bromide Permalink

P. Erhart, B. Sadigh, A. Schleife, and D. Åberg
Physical Review B 91, 165206 (2015)

Origin of resolution enhancement by co-doping of scintillators: Insight from electronic structure calculations Permalink

D. Åberg, B. Sadigh, A. Schleife, and P. Erhart
Applied Physics Letters 104, 211908 (2014)

Quasiparticle spectra, absorption spectra, and excitonic properties of NaI and SrI₂ from many-body perturbation theory Permalink

P. Erhart, A. Schleife, B. Sadigh, and D. Åberg
Physical Review B 89, 31322 (2014)

Electronic structure of LaBr₃ from quasiparticle self-consistent GW calculations Permalink

D. Åberg, B. Sadigh, and P. Erhart
Physical Review B 85, 125134 (2012)

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vibrations

Optical line shapes of color centers in solids from classical autocorrelation functions Permalink

C. Linderälv, N. Österbacka, J. Wiktor, and P. Erhart
arXiv:2408.06908 (2024)

Vibrational signatures for the identification of single-photon emitters in hexagonal boron nitride Permalink

C. Linderälv, W. Wieczorek, and P. Erhart
Physical Review B 103, 115421 (2021)

Photoluminescence line shapes for color centers in silicon carbide from density functional theory calculations Permalink

A. Hashemi, C. Linderälv, A. V. Krasheninnikov, T. Ala-Nissilä, P. Erhart, and H. Komsa
Physical Review B 103, 125203 (2021)

Modeling of vibrational and configurational degrees of freedom in hexagonal and cubic tungsten carbide at high temperatures Permalink

M. Gren, E. Fransson, M. Ångqvist, P. Erhart, and G. Wahnström
Physical Review Materials 5, 033804 (2021)

Luminescence quenching via deep defect states: A recombination pathway via oxygen vacancies in Ce-doped YAG Permalink

C. Linderälv, D. Åberg, and P. Erhart
Chemistry of Materials 33, 73 (2021)

Local vibrational modes of Si vacancy spin qubits in SiC Permalink

Z. Shang, A. Hashemi, Y. Berencén, H. Komsa, P. Erhart, S. Zhou, M. Helm, A. V. Krasheninnikov, and G. V. Astakhov
Physical Review B 101, 144109 (2020)