Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators Permalink
J. Fojt, P. Erhart, and C. SchäferNano Letters in print (2024)
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DFT
Nano Letters in print (2024)
Direct, indirect, and self-trapped excitons in Cs2AgBiBr6 Permalink
M. Baskurt, P. Erhart, and J. WiktorThe 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. ErhartACS 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. ThygesenJournal 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. ErhartarXiv: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. ErhartNano 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. ErhartChemistry 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. AlbePhysical 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. ErhartACS 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. ErhartActa Materialia 227, 117697 (2022)
Strategic optimization of the electronic transport properties of pseudo-ternary clathrates Permalink
J. Brorsson, A. E. C. Palmqvist, and P. ErhartAdvanced 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-PoulsenJoule 5, 3116 (2021)
Investigating the Chemical Ordering in Quaternary Clathrate Ba8AlxGa16-xGe30 Permalink
Y. Zhang, J. Brorsson, T. Kamiyama, T. Saito, P. Erhart, and A. E. C. PalmqvistInorganic Chemistry 60, 16977 (2021)
Exciton landscape in van der Waals heterostructures Permalink
J. Hagel, S. Brem, C. Linderälv, P. Erhart, and E. MalicPhysical 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. ErhartJournal 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. MüllerScience Advances 7, eabi4659 (2021)
Hydrogen-driven Surface Segregation in Pd-alloys from Atomic Scale Simulations Permalink
P. Ekborg-Tanner and P. ErhartJournal 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. ErhartChemistry 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. ErhartActa Materialia 211, 116893 (2021)
Vibrational signatures for the identification of single-photon emitters in hexagonal boron nitride Permalink
C. Linderälv, W. Wieczorek, and P. ErhartPhysical 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. KomsaJournal 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. WahnströmPhysical 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. ErhartAngewandte Chemie - International Edition 60, 5132 (2021)
Relating Atomic Energy, Radius and Electronegativity Through Compression Permalink
M. Rahm, P. Erhart, and R. CammiChemical 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. ErhartChemistry 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. WiktorChemistry 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. CammiChemPhysChem 21, 2441 (2020)
Tunable Phases of Moiré Excitons in van der Waals Heterostructures Permalink
S. Brem, C. Linderälv, P. Erhart, and E. MalicNano Letters 20, 8534 (2020)
Hot-Carrier Generation in Plasmonic Nanoparticles: The Importance of Atomic Structure Permalink
T. P. Rossi, P. Erhart, and M. KuismaACS 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. ErhartAdvanced 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. ErhartPhysical 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. BörjessonPhysical 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. AlbePhysical 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. ErhartPhysical 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. MadsenPhysical 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. ErhartPhysical 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. AntosiewiczNature 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-PoulsenJournal 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. AlbeJournal 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. NorrisFaraday 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. NorrisACS 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. MalicCommunications 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. BörjessonAdvanced 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 NielsenPhysical 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. Malic2D 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. OlssonPhysical 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-PoulsenChemistry - 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-PoulsenNature 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. MalicNature Communications 9, 971 (2018)
Understanding the Interactions between Vibrational Modes and Excited State Relaxation in Y3-xCexAl5O12: Design Principles for Phosphors Based on 5d-4f Transitions Permalink
Y. Lin, P. Erhart, M. Bettinelli, N. C. George, S. F. Parker, and M. KarlssonChemistry 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. Malic2D Materials 5, 10761 (2018)
A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides Permalink
C. Linderälv, A. Lindman, and P. ErhartJournal 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-PoulsenAdvanced 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. MarianPhysical 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. ErhartJournal of Chemical Theory and Computation 13, 4779 (2017)
Understanding chemical ordering in intermetallic clathrates from atomic scale simulations Permalink
M. Ångqvist and P. ErhartChemistry 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. HyldgaardModelling 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. AbrahamssonPhysical 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. HyldgaardPhysical 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. ÅbergJournal of Materials Research 32, 56 (2016)
Thermal transport in van der Waals solids from first-principles calculations Permalink
D. O. Lindroth and P. ErhartPhysical 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. ErhartChemistry of Materials 28, 6877 (2016)
Polaronic contributions to oxidation and hole conductivity in acceptor-doped BaZrO3 Permalink
A. Lindman, P. Erhart, and G. WahnströmPhysical 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-PoulsenChemistry - 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. Åbergnpj 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. ErhartJournal 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. ErhartChemSusChem 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. ErhartJournal 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. ErhartJournal 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. WinklerPhysical 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. ÅbergPhysical 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. LindrothChemistry 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. WahnströmPhysical Review B 91, 245114 (2015)
First-principles study of codoping in lanthanum bromide Permalink
P. Erhart, B. Sadigh, A. Schleife, and D. ÅbergPhysical Review B 91, 165206 (2015)
Dopants and dopant-vacancy complexes in tetragonal lead titanate: A systematic first principles study Permalink
P. Erhart and K. AlbeComputational Materials Science 103, 224 (2015)
A first-principles investigation of interstitial defects in dilute tungsten alloys Permalink
L. Gharaee and P. ErhartJournal 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-PoulsenJournal 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. SadighPhysical 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. ErhartApplied 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. ErhartJournal 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. Kleinphysica 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. ÅbergPhysical 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. KleinJournal 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. AlbePhysical Review B 88, 10311 (2013)
Contributions of point defects, chemical disorder, and thermal vibrations to electronic properties of Cd1-xZnxTe alloys Permalink
D. Åberg, P. Erhart, and V. LordiPhysical Review B 88, 19073 (2013)
Electronic structure of LaBr3 from quasiparticle self-consistent GW calculations Permalink
D. Åberg, B. Sadigh, and P. ErhartPhysical Review B 85, 125134 (2012)
A first-principles study of helium storage in oxides and at oxide-iron interfaces Permalink
P. ErhartJournal 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. ErhartApplications 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. YangAdvanced 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. BudePhysical 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. SadighPhysical 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. LordiApplied Physics Letters 97, 142104 (2010)
Extrinsic point defects in aluminum antimonide Permalink
P. Erhart, D. Åberg, and V. LordiPhysical Review B 81, 195216 (2010)
Charge carrier scattering by defects in semiconductors Permalink
V. Lordi, P. Erhart, and D. ÅbergPhysical 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. AlbeJournal 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. AlbeJournal of Applied Physics 104, 18637 (2008)
Intrinsic point defects in aluminum antimonide Permalink
D. Åberg, P. Erhart, A. J. Williamson, and V. LordiPhysical 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. HoffmannPhysical Review Letters 100, 095504 (2008)
Are there stable long-range ordered Fe1-xCrx compounds? Permalink
P. Erhart, B. Sadigh, and A. CaroApplied Physics Letters 92, 141904 (2008)
Thermodynamics of mono- and di-vacancies in barium titanate Permalink
P. Erhart and K. AlbeJournal 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. WuProceedings 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. AlbePhysical 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. AlbePhysical Review B 76, 174116 (2007)
First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide Permalink
P. Erhart and K. AlbePhysical 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. KleinPhysical Review B 73, 205203 (2006)
Diffusion of zinc vacancies and interstitials in zinc oxide Permalink
P. Erhart and K. AlbeApplied 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. AlbeJournal 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. AlbePhysical Review B 72, 085213 (2005)
optical properties
Optical line shapes of color centers in solids from classical autocorrelation functions Permalink
C. Linderälv, N. Österbacka, J. Wiktor, and P. ErhartarXiv: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. BordesThe Journal of Physical Chemistry C ASAP (2024)
Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators Permalink
J. Fojt, P. Erhart, and C. SchäferNano Letters in print (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. AntosiewiczJournal of Physical Chemistry C 128, 9749 (2024)
Direct, indirect, and self-trapped excitons in Cs2AgBiBr6 Permalink
M. Baskurt, P. Erhart, and J. WiktorThe 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. ErhartACS 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. MalicAdvanced Energy Materials 14, 2304343 (2024)
Machine Learning for Polaritonic Chemistry: Accessing chemical kinetics Permalink
C. Schäfer, J. Fojt, E. Lindgren, and P. ErhartJournal 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. ThygesenJournal of Chemical Physics 160, 092503 (2024)
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. LanghammerarXiv:2312.15372 (2023)
The moiré potential in twisted transition metal dichalcogenide bilayers Permalink
C. Linderälv, J. Hagel, S. Brem, E. Malic, and P. ErhartarXiv: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. ErhartNano 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. ErhartChemistry 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. ErhartACS 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. AntosiewiczACS 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-PoulsenJoule 5, 3116 (2021)
Exciton landscape in van der Waals heterostructures Permalink
J. Hagel, S. Brem, C. Linderälv, P. Erhart, and E. MalicPhysical 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. MüllerScience Advances 7, eabi4659 (2021)
Vibrational signatures for the identification of single-photon emitters in hexagonal boron nitride Permalink
C. Linderälv, W. Wieczorek, and P. ErhartPhysical 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. KomsaPhysical 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. ErhartChemistry 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. ErhartJournal 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. MalicNano Letters 20, 8534 (2020)
Hot-Carrier Generation in Plasmonic Nanoparticles: The Importance of Atomic Structure Permalink
T. P. Rossi, P. Erhart, and M. KuismaACS 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. ErhartAdvanced 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. AstakhovPhysical 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. BörjessonPhysical 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. KarlssonJournal 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. AntosiewiczNature 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-PoulsenJournal 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. NorrisFaraday 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. NorrisACS 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. MalicCommunications 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. BörjessonAdvanced 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 NielsenPhysical 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. Malic2D 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-PoulsenChemistry - 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-PoulsenNature 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. MalicNature 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. Malic2D 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-PoulsenAdvanced 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. ErhartJournal 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. HyldgaardModelling 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. AbrahamssonPhysical 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. ÅbergJournal 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-PoulsenChemistry - 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. Åbergnpj 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. ErhartChemSusChem 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. ErhartJournal 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. ÅbergPhysical Review B 89, 31322 (2014)
Electronic structure of LaBr3 from quasiparticle self-consistent GW calculations Permalink
D. Åberg, B. Sadigh, and P. ErhartPhysical 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. BudePhysical 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. AlbePhysical Review B 75, 153205 (2007)
method development
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. BordesThe Journal of Physical Chemistry C ASAP (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. LiebiJournal of Synchrotron Radiation 31, 1327 (2024)
Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators Permalink
J. Fojt, P. Erhart, and C. SchäferNano Letters in print (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. AntosiewiczJournal 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. ErhartarXiv:2405.14787 (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. ErhartJournal 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. ErhartACS 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. ErhartJournal of Open Source Software 9, 6264 (2024)
Machine Learning for Polaritonic Chemistry: Accessing chemical kinetics Permalink
C. Schäfer, J. Fojt, E. Lindgren, and P. ErhartJournal 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. ThygesenJournal of Chemical Physics 160, 092503 (2024)
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. LanghammerarXiv:2312.15372 (2023)
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. FanarXiv:2311.04732 (2023)
Small-angle scattering tensor tomography algorithm for robust reconstruction of complex textures Permalink
L. C. Nielsen, P. Erhart, M. Guizar-Sicairos, and M. LiebiActa Crystallographica A79, 515 (2023)
The Wulff construction goes low-symmetry Permalink
P. Erhart and J. M. RahmNature 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. ErhartNano 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-NissilaJournal 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. AntosiewiczACS 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. ErhartActa 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. ErhartAdvanced Theory and Simulations 4, 2100217 (2021)
Hydrogen-driven Surface Segregation in Pd-alloys from Atomic Scale Simulations Permalink
P. Ekborg-Tanner and P. ErhartJournal 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. ErhartActa 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. WahnströmAdvanced 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. ErhartJournal 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. KuismaACS 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. Erhartnpj 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. ErhartAdvanced Functional Materials 30, 2002122 (2020)
WulffPack: A Python package for Wulff constructions Permalink
J. M. Rahm and P. ErhartJournal 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. ErhartAdvanced 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. AntosiewiczNature 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. NorrisFaraday 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. ErhartAdvanced 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. NorrisACS 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. ErhartJournal 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. ErhartNano 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. HyldgaardModelling 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. ErhartModelling 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. ÅbergPhysical Review B 92, 31362 (2015)
Calculations of excess free energies of precipitates via direct thermodynamic integration across phase boundaries Permalink
B. Sadigh and P. ErhartPhysical 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-RuizPhysical 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. CaroModelling 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. CaroPhilosophical 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. AlbePhysical 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. AlbeJournal of Applied Physics 98, 123520 (2005)
Analytical Potential for Atomistic Simulations of Silicon and Silicon Carbide Permalink
P. Erhart and K. AlbePhysical Review B 71, 14985 (2005)
The role of thermostats in modeling vapor phase condensation of silicon nanoparticles Permalink
P. Erhart and K. AlbeApplied 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. NordlundJournal of Physics: Condensed Matter 15, 5649 (2003)
metal
Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators Permalink
J. Fojt, P. Erhart, and C. SchäferNano Letters in print (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. AntosiewiczJournal 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. ErhartarXiv:2405.14787 (2024)
Tailoring hot-carrier distributions of plasmonic nanostructures through surface alloying Permalink
J. Fojt, T. P. Rossi, P. V. Kumar, and P. ErhartACS Nano 18, 6398 (2024)
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. FanarXiv:2311.04732 (2023)
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. ErhartNano 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. ErhartACS 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. AntosiewiczACS 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. ErhartActa Materialia 227, 117697 (2022)
Hydrogen-driven Surface Segregation in Pd-alloys from Atomic Scale Simulations Permalink
P. Ekborg-Tanner and P. ErhartJournal 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. ErhartActa 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. ErhartJournal 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. KuismaACS 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. ErhartAdvanced 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. ErhartPhysical 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-PoulsenJournal 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. AntosiewiczNature 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. NorrisFaraday 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. NorrisACS 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. ErhartJournal 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. PalmqvistAdvanced 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. OlssonPhysical 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. ErhartJournal 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. ErhartNano 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. ErhartModelling 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. HyldgaardPhysical 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. ErhartJournal 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. ErhartJournal 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. PalmqvistJournal of Applied Physics 118, 184905 (2015)
A first-principles investigation of interstitial defects in dilute tungsten alloys Permalink
L. Gharaee and P. ErhartJournal 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-PoulsenJournal 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. BringaHigh 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. WarkPhysical 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. SadighPhysical Review B 88, 10318 (2013)
Calculations of excess free energies of precipitates via direct thermodynamic integration across phase boundaries Permalink
B. Sadigh and P. ErhartPhysical 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-RuizPhysical Review B 85, 184203 (2012)
Calculation of the substitutional fraction of ion-implanted He in an α-Fe target Permalink
P. Erhart and J. MarianJournal 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. WarkPhysical 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. CaroModelling 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. CaroPhilosophical 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. MeyersActa Materialia 56, 5584 (2008)
Are there stable long-range ordered Fe1-xCrx compounds? Permalink
P. Erhart, B. Sadigh, and A. CaroApplied 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. AlbePhysical Review B 76, 155412 (2007)
Molecular dynamics simulations of hydrogen bombardment of tungsten carbide surfaces Permalink
P. Träskelin, N. Juslin, P. Erhart, and K. NordlundPhysical 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. AlbeJournal 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. AlbePhysical Review B 72, 21572 (2005)
point defects
Optical line shapes of color centers in solids from classical autocorrelation functions Permalink
C. Linderälv, N. Österbacka, J. Wiktor, and P. ErhartarXiv: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. ErhartJournal 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. ErhartPhysical 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. KomsaPhysical 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. ErhartAngewandte 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. ErhartChemistry 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. WiktorChemistry of Materials 32, 8393 (2020)
Defects from phonons: Atomic transport by concerted motion in simple crystalline metals Permalink
E. Fransson and P. ErhartActa 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. AstakhovPhysical Review B 101, 144109 (2020)
Vibrationally induced color shift tuning of photoluminescence in Ce3+-doped garnet phosphors Permalink
Y. Lin, P. Erhart, and M. KarlssonJournal 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. MadsenPhysical 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. AlbeJournal of Materials Chemistry A 7, 7745 (2019)
Understanding the Interactions between Vibrational Modes and Excited State Relaxation in Y3-xCexAl5O12: Design Principles for Phosphors Based on 5d-4f Transitions Permalink
Y. Lin, P. Erhart, M. Bettinelli, N. C. George, S. F. Parker, and M. KarlssonChemistry of Materials 30, 1865 (2018)
A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides Permalink
C. Linderälv, A. Lindman, and P. ErhartJournal 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. MarianPhysical 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. ErhartJournal 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. WinklerPhysical 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. ÅbergPhysical 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. WahnströmPhysical Review B 91, 245114 (2015)
First-principles study of codoping in lanthanum bromide Permalink
P. Erhart, B. Sadigh, A. Schleife, and D. ÅbergPhysical Review B 91, 165206 (2015)
Dopants and dopant-vacancy complexes in tetragonal lead titanate: A systematic first principles study Permalink
P. Erhart and K. AlbeComputational Materials Science 103, 224 (2015)
A first-principles investigation of interstitial defects in dilute tungsten alloys Permalink
L. Gharaee and P. ErhartJournal 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. SadighPhysical 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. ErhartApplied 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. ErhartJournal 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. AlbePhysical Review B 88, 10311 (2013)
Contributions of point defects, chemical disorder, and thermal vibrations to electronic properties of Cd1-xZnxTe alloys Permalink
D. Åberg, P. Erhart, and V. LordiPhysical Review B 88, 19073 (2013)
A first-principles study of helium storage in oxides and at oxide-iron interfaces Permalink
P. ErhartJournal 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. ErhartApplications 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. MarianJournal 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. LordiApplied Physics Letters 97, 142104 (2010)
Extrinsic point defects in aluminum antimonide Permalink
P. Erhart, D. Åberg, and V. LordiPhysical Review B 81, 195216 (2010)
Charge carrier scattering by defects in semiconductors Permalink
V. Lordi, P. Erhart, and D. ÅbergPhysical 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. AlbeJournal 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. AlbeJournal of Applied Physics 104, 18637 (2008)
Intrinsic point defects in aluminum antimonide Permalink
D. Åberg, P. Erhart, A. J. Williamson, and V. LordiPhysical 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. HoffmannPhysical Review Letters 100, 095504 (2008)
Thermodynamics of mono- and di-vacancies in barium titanate Permalink
P. Erhart and K. AlbeJournal 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. WuProceedings 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. AlbePhysical Review B 76, 174116 (2007)
First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide Permalink
P. Erhart and K. AlbePhysical 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. KleinPhysical Review B 73, 205203 (2006)
Diffusion of zinc vacancies and interstitials in zinc oxide Permalink
P. Erhart and K. AlbeApplied 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. AlbePhysical Review B 72, 085213 (2005)
interatomic potential
Optical line shapes of color centers in solids from classical autocorrelation functions Permalink
C. Linderälv, N. Österbacka, J. Wiktor, and P. ErhartarXiv:2408.06908 (2024)
Impact of Organic Spacers and Dimensionality on Templating of Halide Perovskites Permalink
E. Fransson, J. Wiktor, and P. ErhartACS 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. ErhartJournal 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. ErhartJournal of Open Source Software 9, 6264 (2024)
Machine Learning for Polaritonic Chemistry: Accessing chemical kinetics Permalink
C. Schäfer, J. Fojt, E. Lindgren, and P. ErhartJournal 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. WahnströmChemistry 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. ErhartACS Nano 17, 25565 (2023)
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. FanarXiv:2311.04732 (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. ErhartChemistry of Materials 35, 8229 (2023)
Phase transitions in inorganic halide perovskites from machine-learned potentials Permalink
E. Fransson, J. Wiktor, and P. ErhartJournal 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. ErhartCommunications Physics 6, 173 (2023)
Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations Permalink
J. Wiktor, E. Fransson, D. Kubicki, and P. ErhartChemistry 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-NissilaJournal 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. ErhartAdvanced 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. Erhartnpj Computational Materials 6, 135 (2020)
Defects from phonons: Atomic transport by concerted motion in simple crystalline metals Permalink
E. Fransson and P. ErhartActa 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. ErhartAdvanced 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. ErhartAdvanced 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. ErhartJournal of Physical Chemistry C 122, 28439 (2018)
Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size Permalink
J. M. Rahm and P. ErhartNano 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. ErhartModelling 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. ErhartPhysical 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. ErhartJournal 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. CaroModelling 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. CaroPhilosophical 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. AlbePhysical 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. AlbeJournal 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. AlbeJournal of Physics: Condensed Matter 18, 6585 (2006)
Molecular Dynamics Simulations of Gas Phase Condensation of Silicon Carbide Nanoparticles Permalink
P. Erhart and K. AlbeAdvanced 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. KumarApplied 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. AlbeJournal of Applied Physics 98, 123520 (2005)
Analytical Potential for Atomistic Simulations of Silicon and Silicon Carbide Permalink
P. Erhart and K. AlbePhysical Review B 71, 14985 (2005)
The role of thermostats in modeling vapor phase condensation of silicon nanoparticles Permalink
P. Erhart and K. AlbeApplied 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. CaturlaJournal 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. NordlundJournal of Physics: Condensed Matter 15, 5649 (2003)
molecular dynamics
Optical line shapes of color centers in solids from classical autocorrelation functions Permalink
C. Linderälv, N. Österbacka, J. Wiktor, and P. ErhartarXiv:2408.06908 (2024)
Impact of Organic Spacers and Dimensionality on Templating of Halide Perovskites Permalink
E. Fransson, J. Wiktor, and P. ErhartACS 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. ErhartJournal 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. WahnströmChemistry 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. ErhartACS 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. ErhartChemistry of Materials 35, 8229 (2023)
Phase transitions in inorganic halide perovskites from machine-learned potentials Permalink
E. Fransson, J. Wiktor, and P. ErhartJournal 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. ErhartCommunications Physics 6, 173 (2023)
Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations Permalink
J. Wiktor, E. Fransson, D. Kubicki, and P. ErhartChemistry 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. ParkNature 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. WahnströmAdvanced 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. WiktorChemistry of Materials 32, 8393 (2020)
Defects from phonons: Atomic transport by concerted motion in simple crystalline metals Permalink
E. Fransson and P. ErhartActa 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. BringaHigh 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. WarkPhysical 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. SadighPhysical Review B 88, 10318 (2013)
Low-Temperature Criticality of Martensitic Transformations of Cu Nanoprecipitates in α-Fe Permalink
P. Erhart and B. SadighPhysical Review Letters 111, 11201 (2013)
Calculations of excess free energies of precipitates via direct thermodynamic integration across phase boundaries Permalink
B. Sadigh and P. ErhartPhysical 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-RuizPhysical 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. WarkPhysical 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. CaroModelling 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. ErhartJournal 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. CaroModelling 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. MeyersActa Materialia 56, 5584 (2008)
Molecular dynamics simulations of hydrogen bombardment of tungsten carbide surfaces Permalink
P. Träskelin, N. Juslin, P. Erhart, and K. NordlundPhysical 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. AlbeJournal of Physics: Condensed Matter 19, 326220 (2007)
Molecular Dynamics Simulations of Gas Phase Condensation of Silicon Carbide Nanoparticles Permalink
P. Erhart and K. AlbeAdvanced 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. KumarApplied 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. AlbePhysical 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. AlbeJournal of Applied Physics 98, 123520 (2005)
Analytical Potential for Atomistic Simulations of Silicon and Silicon Carbide Permalink
P. Erhart and K. AlbePhysical Review B 71, 14985 (2005)
The role of thermostats in modeling vapor phase condensation of silicon nanoparticles Permalink
P. Erhart and K. AlbeApplied 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. CaturlaJournal 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. NordlundJournal of Physics: Condensed Matter 15, 5649 (2003)
oxide
Understanding correlations in BaZrO3: Structure and dynamics on the nano-scale Permalink
E. Fransson, P. Rosander, P. Erhart, and G. WahnströmChemistry 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. ErhartAngewandte 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. ErhartChemistry of Materials 33, 73 (2021)
Vibrationally induced color shift tuning of photoluminescence in Ce3+-doped garnet phosphors Permalink
Y. Lin, P. Erhart, and M. KarlssonJournal of Materials Chemistry C 7, 12926 (2019)
Understanding the Interactions between Vibrational Modes and Excited State Relaxation in Y3-xCexAl5O12: Design Principles for Phosphors Based on 5d-4f Transitions Permalink
Y. Lin, P. Erhart, M. Bettinelli, N. C. George, S. F. Parker, and M. KarlssonChemistry of Materials 30, 1865 (2018)
A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides Permalink
C. Linderälv, A. Lindman, and P. ErhartJournal 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. ErhartModelling 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. WahnströmPhysical 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. WinklerPhysical 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. WahnströmPhysical Review B 91, 245114 (2015)
Dopants and dopant-vacancy complexes in tetragonal lead titanate: A systematic first principles study Permalink
P. Erhart and K. AlbeComputational 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. SadighPhysical 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. ErhartJournal 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. Kleinphysica 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. KleinJournal 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. AlbePhysical Review B 88, 10311 (2013)
A first-principles study of helium storage in oxides and at oxide-iron interfaces Permalink
P. ErhartJournal 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. ErhartApplications 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. YangAdvanced 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. BudePhysical 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. AlbeJournal 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. AlbeJournal 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. HoffmannPhysical Review Letters 100, 095504 (2008)
Thermodynamics of mono- and di-vacancies in barium titanate Permalink
P. Erhart and K. AlbeJournal 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. AlbePhysical 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. AlbePhysical Review B 76, 174116 (2007)
First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide Permalink
P. Erhart and K. AlbePhysical 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. KleinPhysical Review B 73, 205203 (2006)
Diffusion of zinc vacancies and interstitials in zinc oxide Permalink
P. Erhart and K. AlbeApplied 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. AlbeJournal 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. AlbePhysical Review B 72, 085213 (2005)
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. LiebiJournal 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. LiebiActa 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-PoulsenJoule 5, 3116 (2021)
Investigating the Chemical Ordering in Quaternary Clathrate Ba8AlxGa16-xGe30 Permalink
Y. Zhang, J. Brorsson, T. Kamiyama, T. Saito, P. Erhart, and A. E. C. PalmqvistInorganic 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. ParkNature 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. MüllerScience 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. ErhartChemistry 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-PoulsenJournal 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. BörjessonPhysical 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-PoulsenJournal 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. BörjessonAdvanced 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 NielsenPhysical 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. PalmqvistAdvanced 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. OlssonPhysical 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-PoulsenChemistry - 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-PoulsenNature 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-PoulsenAdvanced 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. AbrahamssonPhysical 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-PoulsenChemistry - 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. PalmqvistJournal 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. WinklerPhysical 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. MüllerAdvanced 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-PoulsenJournal 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. Kleinphysica 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. KleinJournal 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. YangAdvanced 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. LordiApplied 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. HoffmannPhysical Review Letters 100, 095504 (2008)
nanoparticles
Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators Permalink
J. Fojt, P. Erhart, and C. SchäferNano Letters in print (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. AntosiewiczJournal 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. ErhartACS 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. ErhartNano 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. AntosiewiczACS 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. ErhartJournal 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. KuismaACS 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. ErhartAdvanced 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. ErhartPhysical 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-PoulsenJournal of Physical Chemistry C 124, 4660 (2020)
WulffPack: A Python package for Wulff constructions Permalink
J. M. Rahm and P. ErhartJournal 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. AntosiewiczNature 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. NorrisFaraday 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. NorrisACS 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. ErhartJournal 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. ErhartJournal 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. ErhartNano 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. HyldgaardModelling 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. ErhartJournal 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-PoulsenJournal 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. SadighPhysical Review B 88, 10318 (2013)
Low-Temperature Criticality of Martensitic Transformations of Cu Nanoprecipitates in α-Fe Permalink
P. Erhart and B. SadighPhysical 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-RuizPhysical 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. YangAdvanced 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. AlbePhysical Review B 76, 155412 (2007)
Molecular Dynamics Simulations of Gas Phase Condensation of Silicon Carbide Nanoparticles Permalink
P. Erhart and K. AlbeAdvanced Engineering Materials 10, 937 (2005)
The role of thermostats in modeling vapor phase condensation of silicon nanoparticles Permalink
P. Erhart and K. AlbeApplied Surface Science 226, 12 (2004)
transport
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. ErhartJournal 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. ErhartACS Nano 17, 25565 (2023)
Strategic optimization of the electronic transport properties of pseudo-ternary clathrates Permalink
J. Brorsson, A. E. C. Palmqvist, and P. ErhartAdvanced 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. ErhartAdvanced 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. ParkNature 597, 660 (2021)
Order–Disorder Transition in Inorganic Clathrates Controls Electrical Transport Properties Permalink
J. Brorsson, Y. Zhang, A. E. C. Palmqvist, and P. ErhartChemistry 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. ErhartPhysical 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. MadsenPhysical 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. PalmqvistAdvanced Materials 31, 1805392 (2018)
Thermal transport in van der Waals solids from first-principles calculations Permalink
D. O. Lindroth and P. ErhartPhysical 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. ErhartChemistry 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. PalmqvistJournal 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. MüllerAdvanced Materials 27, 7325 (2015)
Microscopic Origin of Thermal Conductivity Reduction in Disordered van der Waals Solids Permalink
P. Erhart, P. Hyldgaard, and D. O. LindrothChemistry of Materials 27, 5511 (2015)
First-principles study of codoping in lanthanum bromide Permalink
P. Erhart, B. Sadigh, A. Schleife, and D. ÅbergPhysical 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. ErhartApplied Physics Letters 104, 211908 (2014)
Contributions of point defects, chemical disorder, and thermal vibrations to electronic properties of Cd1-xZnxTe alloys Permalink
D. Åberg, P. Erhart, and V. LordiPhysical 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. LordiApplied Physics Letters 97, 142104 (2010)
Charge carrier scattering by defects in semiconductors Permalink
V. Lordi, P. Erhart, and D. ÅbergPhysical Review B 81, 235204 (2010)
Modeling the electrical conductivity in BaTiO3 on the basis of first-principles calculations Permalink
P. Erhart and K. AlbeJournal of Applied Physics 104, 18637 (2008)
Thermodynamics of mono- and di-vacancies in barium titanate Permalink
P. Erhart and K. AlbeJournal 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. WuProceedings 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. AlbePhysical Review B 73, 115207 (2006)
Diffusion of zinc vacancies and interstitials in zinc oxide Permalink
P. Erhart and K. AlbeApplied Physics Letters 88, 201918 (2006)
perovskite
Impact of Organic Spacers and Dimensionality on Templating of Halide Perovskites Permalink
E. Fransson, J. Wiktor, and P. ErhartACS Energy Letters 9, 3947 (2024)
Direct, indirect, and self-trapped excitons in Cs2AgBiBr6 Permalink
M. Baskurt, P. Erhart, and J. WiktorThe 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. WahnströmChemistry 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. ErhartChemistry of Materials 35, 8229 (2023)
Phase transitions in inorganic halide perovskites from machine-learned potentials Permalink
E. Fransson, J. Wiktor, and P. ErhartJournal 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. ErhartCommunications Physics 6, 173 (2023)
Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations Permalink
J. Wiktor, E. Fransson, D. Kubicki, and P. ErhartChemistry 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. WiktorChemistry of Materials 32, 8393 (2020)
A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides Permalink
C. Linderälv, A. Lindman, and P. ErhartJournal 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. WahnströmPhysical 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. WinklerPhysical 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. WahnströmPhysical Review B 91, 245114 (2015)
Dopants and dopant-vacancy complexes in tetragonal lead titanate: A systematic first principles study Permalink
P. Erhart and K. AlbeComputational 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. SadighPhysical 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. ErhartJournal 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. AlbePhysical 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. ErhartApplications 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. AlbeJournal 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. HoffmannPhysical Review Letters 100, 095504 (2008)
Thermodynamics of mono- and di-vacancies in barium titanate Permalink
P. Erhart and K. AlbeJournal 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. AlbePhysical Review B 76, 174116 (2007)
phonons
Optical line shapes of color centers in solids from classical autocorrelation functions Permalink
C. Linderälv, N. Österbacka, J. Wiktor, and P. ErhartarXiv:2408.06908 (2024)
Impact of Organic Spacers and Dimensionality on Templating of Halide Perovskites Permalink
E. Fransson, J. Wiktor, and P. ErhartACS 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. MalicAdvanced 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. WahnströmChemistry 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. ErhartACS 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. ErhartChemistry of Materials 35, 8229 (2023)
Phase transitions in inorganic halide perovskites from machine-learned potentials Permalink
E. Fransson, J. Wiktor, and P. ErhartJournal 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. ErhartCommunications Physics 6, 173 (2023)
Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations Permalink
J. Wiktor, E. Fransson, D. Kubicki, and P. ErhartChemistry 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-NissilaJournal 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. ErhartAdvanced 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. ErhartPhysical 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. KomsaPhysical 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. WahnströmPhysical 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. ErhartChemistry 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. WahnströmAdvanced 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. Erhartnpj Computational Materials 6, 135 (2020)
Defects from phonons: Atomic transport by concerted motion in simple crystalline metals Permalink
E. Fransson and P. ErhartActa 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. AstakhovPhysical 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. ErhartAdvanced 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. WarkPhysical Review B 81, 092102 (2010)
software
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. LiebiJournal 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. ErhartarXiv:2405.14787 (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. ErhartJournal 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. ThygesenJournal of Chemical Physics 160, 092503 (2024)
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. FanarXiv:2311.04732 (2023)
Small-angle scattering tensor tomography algorithm for robust reconstruction of complex textures Permalink
L. C. Nielsen, P. Erhart, M. Guizar-Sicairos, and M. LiebiActa Crystallographica A79, 515 (2023)
The Wulff construction goes low-symmetry Permalink
P. Erhart and J. M. RahmNature 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. ErhartNano 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-NissilaJournal 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. ErhartAdvanced 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. WahnströmAdvanced 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. KuismaACS 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. Erhartnpj Computational Materials 6, 135 (2020)
WulffPack: A Python package for Wulff constructions Permalink
J. M. Rahm and P. ErhartJournal 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. ErhartAdvanced 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. NorrisFaraday 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. ErhartAdvanced 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. NorrisACS 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. ErhartJournal 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. HyldgaardModelling 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. ErhartModelling and Simulation in Materials Science and Engineering 25, 23043 (2017)
Monte Carlo
High-throughput characterization of transition metal dichalcogenide alloys: Thermodynamic stability and electronic band alignment Permalink
C. Linderälv, J. M. Rahm, and P. ErhartChemistry 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. ErhartAdvanced Electronic Materials 8, 202100756 (2021)
Investigating the Chemical Ordering in Quaternary Clathrate Ba8AlxGa16-xGe30 Permalink
Y. Zhang, J. Brorsson, T. Kamiyama, T. Saito, P. Erhart, and A. E. C. PalmqvistInorganic Chemistry 60, 16977 (2021)
First-principles study of order-disorder transitions in pseudo-binary clathrates Permalink
J. Brorsson, A. E. C. Palmqvist, and P. ErhartJournal 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. ErhartChemistry 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. ErhartAngewandte 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. ErhartPhysical 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. ErhartJournal 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. MarianPhysical Review B 96, 094108 (2017)
Understanding chemical ordering in intermetallic clathrates from atomic scale simulations Permalink
M. Ångqvist and P. ErhartChemistry of Materials 29, 7554 (2017)
Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size Permalink
J. M. Rahm and P. ErhartNano 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. ErhartChemistry 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. SadighPhysical Review B 88, 10318 (2013)
Low-Temperature Criticality of Martensitic Transformations of Cu Nanoprecipitates in α-Fe Permalink
P. Erhart and B. SadighPhysical Review Letters 111, 11201 (2013)
Calculations of excess free energies of precipitates via direct thermodynamic integration across phase boundaries Permalink
B. Sadigh and P. ErhartPhysical 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-RuizPhysical 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. CaroModelling 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. SadighPhysical 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. AlbePhysical 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. NordlundJournal of Physics: Condensed Matter 15, 5649 (2003)
energy
Strategic optimization of the electronic transport properties of pseudo-ternary clathrates Permalink
J. Brorsson, A. E. C. Palmqvist, and P. ErhartAdvanced 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-PoulsenJoule 5, 3116 (2021)
Investigating the Chemical Ordering in Quaternary Clathrate Ba8AlxGa16-xGe30 Permalink
Y. Zhang, J. Brorsson, T. Kamiyama, T. Saito, P. Erhart, and A. E. C. PalmqvistInorganic Chemistry 60, 16977 (2021)
First-principles study of order-disorder transitions in pseudo-binary clathrates Permalink
J. Brorsson, A. E. C. Palmqvist, and P. ErhartJournal 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. ErhartChemistry 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-PoulsenJournal 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 NielsenPhysical 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-PoulsenChemistry - 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-PoulsenNature 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-PoulsenAdvanced Energy Materials 8, 1703401 (2018)
Understanding chemical ordering in intermetallic clathrates from atomic scale simulations Permalink
M. Ångqvist and P. ErhartChemistry 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. ErhartChemistry 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-PoulsenChemistry - 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. ErhartChemSusChem 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. ErhartJournal 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. PalmqvistJournal 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. MüllerAdvanced 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. YangAdvanced Materials 23, 117 (2011)
2D materials
Impact of Organic Spacers and Dimensionality on Templating of Halide Perovskites Permalink
E. Fransson, J. Wiktor, and P. ErhartACS 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. MalicAdvanced 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. ErhartJournal 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. ErhartACS Nano 17, 25565 (2023)
The Wulff construction goes low-symmetry Permalink
P. Erhart and J. M. RahmNature Materials 22, 941 (2022)
The moiré potential in twisted transition metal dichalcogenide bilayers Permalink
C. Linderälv, J. Hagel, S. Brem, E. Malic, and P. ErhartarXiv: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. ErhartChemistry 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. ErhartAdvanced 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. ParkNature 597, 660 (2021)
Exciton landscape in van der Waals heterostructures Permalink
J. Hagel, S. Brem, C. Linderälv, P. Erhart, and E. MalicPhysical 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. ErhartPhysical 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. KomsaJournal 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. MalicNano 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. MalicCommunications 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. Malic2D 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. MalicNature 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. Malic2D Materials 5, 10761 (2018)
Microscopic Origin of Thermal Conductivity Reduction in Disordered van der Waals Solids Permalink
P. Erhart, P. Hyldgaard, and D. O. LindrothChemistry of Materials 27, 5511 (2015)
plasmons
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. BordesThe Journal of Physical Chemistry C ASAP (2024)
Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators Permalink
J. Fojt, P. Erhart, and C. SchäferNano Letters in print (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. AntosiewiczJournal 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. ErhartACS Nano 18, 6398 (2024)
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. LanghammerarXiv:2312.15372 (2023)
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. ErhartNano 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. ErhartACS 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. AntosiewiczACS 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. ErhartJournal 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. KuismaACS 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. ErhartAdvanced 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. AntosiewiczNature 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. NorrisFaraday 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. NorrisACS 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. ErhartJournal 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. HyldgaardModelling and Simulation in Materials Science and Engineering 25, 27140 (2017)
gold
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. BordesThe Journal of Physical Chemistry C ASAP (2024)
Tailoring hot-carrier distributions of plasmonic nanostructures through surface alloying Permalink
J. Fojt, T. P. Rossi, P. V. Kumar, and P. ErhartACS Nano 18, 6398 (2024)
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. LanghammerarXiv:2312.15372 (2023)
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. ErhartNano 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. ErhartACS Applied Nano Materials 5, 10225 (2022)
Hydrogen-driven Surface Segregation in Pd-alloys from Atomic Scale Simulations Permalink
P. Ekborg-Tanner and P. ErhartJournal 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. ErhartPhysical 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-PoulsenJournal 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. ErhartJournal 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. OlssonPhysical Review Materials 2, 085006 (2018)
Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size Permalink
J. M. Rahm and P. ErhartNano 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. HyldgaardModelling 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. HyldgaardPhysical 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. ErhartJournal 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-PoulsenJournal of Materials Chemistry C 2, 994 (2014)
alloy
Construction and sampling of alloy cluster expansions - A tutorial Permalink
P. Ekborg-Tanner, P. Rosander, E. Fransson, and P. ErhartarXiv:2405.14787 (2024)
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. FanarXiv:2311.04732 (2023)
Influence of Phase Separation and Spinodal Decomposition on Microstructure of Mg2Si1–xSnx Alloys Permalink
A. Sizov, H. Reardon, B. B. Iversen, P. Erhart, and A. E. C. PalmqvistCrystal 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. ErhartAdvanced 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. ErhartPhysical 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. PalmqvistJournal 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. ErhartPhysical 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-RuizPhysical 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. CaroModelling 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. CaroModelling 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. CaroPhilosophical 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. SadighPhysical Review B 77, 134206 (2008)
Are there stable long-range ordered Fe1-xCrx compounds? Permalink
P. Erhart, B. Sadigh, and A. CaroApplied 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. AlbePhysical Review B 76, 155412 (2007)
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. AlbePhysical 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. AlbePhysical 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. AlbeJournal 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. NorrisACS 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. ErhartModelling and Simulation in Materials Science and Engineering 25, 23043 (2017)
Contributions of point defects, chemical disorder, and thermal vibrations to electronic properties of Cd1-xZnxTe alloys Permalink
D. Åberg, P. Erhart, and V. LordiPhysical 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. YangAdvanced 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. LordiApplied Physics Letters 97, 142104 (2010)
Extrinsic point defects in aluminum antimonide Permalink
P. Erhart, D. Åberg, and V. LordiPhysical Review B 81, 195216 (2010)
Charge carrier scattering by defects in semiconductors Permalink
V. Lordi, P. Erhart, and D. ÅbergPhysical Review B 81, 235204 (2010)
Intrinsic point defects in aluminum antimonide Permalink
D. Åberg, P. Erhart, A. J. Williamson, and V. LordiPhysical 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. WuProceedings 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. NordlundJournal of Physics: Condensed Matter 15, 5649 (2003)
iron
High-entropy alloys as high-temperature thermoelectric materials Permalink
S. Shafeie, S. Guo, Q. Hu, H. Fahlquist, P. Erhart, and A. PalmqvistJournal 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. SadighPhysical Review B 88, 10318 (2013)
Low-Temperature Criticality of Martensitic Transformations of Cu Nanoprecipitates in α-Fe Permalink
P. Erhart and B. SadighPhysical Review Letters 111, 11201 (2013)
Calculations of excess free energies of precipitates via direct thermodynamic integration across phase boundaries Permalink
B. Sadigh and P. ErhartPhysical 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-RuizPhysical Review B 85, 184203 (2012)
Calculation of the substitutional fraction of ion-implanted He in an α-Fe target Permalink
P. Erhart and J. MarianJournal 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. CaroModelling 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. CaroModelling 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. CaroPhilosophical 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. SadighPhysical Review B 77, 134206 (2008)
Are there stable long-range ordered Fe1-xCrx compounds? Permalink
P. Erhart, B. Sadigh, and A. CaroApplied 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. AlbePhysical 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. AlbeJournal of Physics: Condensed Matter 19, 326220 (2007)
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-PoulsenJoule 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. MüllerScience 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. BörjessonPhysical 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-PoulsenJournal 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. BörjessonAdvanced 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 NielsenPhysical 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-PoulsenChemistry - 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-PoulsenNature 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-PoulsenAdvanced 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. AbrahamssonPhysical 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-PoulsenChemistry - 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. ErhartChemSusChem 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. ErhartJournal of Physical Chemistry C 120, 3635 (2016)
machine learned potential
Optical line shapes of color centers in solids from classical autocorrelation functions Permalink
C. Linderälv, N. Österbacka, J. Wiktor, and P. ErhartarXiv:2408.06908 (2024)
Impact of Organic Spacers and Dimensionality on Templating of Halide Perovskites Permalink
E. Fransson, J. Wiktor, and P. ErhartACS 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. ErhartJournal 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. ErhartJournal of Open Source Software 9, 6264 (2024)
Machine Learning for Polaritonic Chemistry: Accessing chemical kinetics Permalink
C. Schäfer, J. Fojt, E. Lindgren, and P. ErhartJournal 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. WahnströmChemistry 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. ErhartACS Nano 17, 25565 (2023)
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. FanarXiv:2311.04732 (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. ErhartChemistry of Materials 35, 8229 (2023)
Phase transitions in inorganic halide perovskites from machine-learned potentials Permalink
E. Fransson, J. Wiktor, and P. ErhartJournal 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. ErhartCommunications Physics 6, 173 (2023)
Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations Permalink
J. Wiktor, E. Fransson, D. Kubicki, and P. ErhartChemistry 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-NissilaJournal of Chemical Physics 157, 114801 (2022)
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. ÅbergJournal 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. Åbergnpj Computational Materials 2, 16022 (2016)
First-principles study of codoping in lanthanum bromide Permalink
P. Erhart, B. Sadigh, A. Schleife, and D. ÅbergPhysical 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. ErhartApplied 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. ÅbergPhysical Review B 89, 31322 (2014)
Contributions of point defects, chemical disorder, and thermal vibrations to electronic properties of Cd1-xZnxTe alloys Permalink
D. Åberg, P. Erhart, and V. LordiPhysical Review B 88, 19073 (2013)
Electronic structure of LaBr3 from quasiparticle self-consistent GW calculations Permalink
D. Åberg, B. Sadigh, and P. ErhartPhysical 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. LordiApplied Physics Letters 97, 142104 (2010)
Extrinsic point defects in aluminum antimonide Permalink
P. Erhart, D. Åberg, and V. LordiPhysical Review B 81, 195216 (2010)
Charge carrier scattering by defects in semiconductors Permalink
V. Lordi, P. Erhart, and D. ÅbergPhysical Review B 81, 235204 (2010)
Intrinsic point defects in aluminum antimonide Permalink
D. Åberg, P. Erhart, A. J. Williamson, and V. LordiPhysical 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. WuProceedings of the SPIE 6706, doi:10.1117/12.739117 (2007)
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. ErhartJournal 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. ErhartJournal 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. ErhartACS 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-NissilaJournal 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. ErhartAdvanced 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. ParkNature 597, 660 (2021)
Efficient construction of linear models in materials modeling and applications to force constant expansions Permalink
E. Fransson, F. Eriksson, and P. Erhartnpj 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. ErhartPhysical 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. MadsenPhysical 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. ErhartAdvanced Theory and Simulations 2, 1800184 (2019)
Thermal transport in van der Waals solids from first-principles calculations Permalink
D. O. Lindroth and P. ErhartPhysical 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. LindrothChemistry of Materials 27, 5511 (2015)
silver
Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators Permalink
J. Fojt, P. Erhart, and C. SchäferNano Letters in print (2024)
Tailoring hot-carrier distributions of plasmonic nanostructures through surface alloying Permalink
J. Fojt, T. P. Rossi, P. V. Kumar, and P. ErhartACS 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. ErhartNano 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. ErhartJournal 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. KuismaACS 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. AntosiewiczNature 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. NorrisFaraday 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. NorrisACS 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. ErhartJournal 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. ErhartJournal 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. ErhartNano 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. HyldgaardPhysical Review B 95, 085147 (2017)
copper
Tailoring hot-carrier distributions of plasmonic nanostructures through surface alloying Permalink
J. Fojt, T. P. Rossi, P. V. Kumar, and P. ErhartACS 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. ErhartNano Letters 22, 8786 (2022)
Hydrogen-driven Surface Segregation in Pd-alloys from Atomic Scale Simulations Permalink
P. Ekborg-Tanner and P. ErhartJournal 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. ErhartJournal of Physical Chemistry C 122, 28439 (2018)
Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size Permalink
J. M. Rahm and P. ErhartNano 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. HyldgaardPhysical 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. PalmqvistJournal 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-RuizPhysical 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. KumarApplied 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. AlbePhysical 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. CaturlaJournal of Applied Physics 96, 3793 (2004)
carbide
Optical line shapes of color centers in solids from classical autocorrelation functions Permalink
C. Linderälv, N. Österbacka, J. Wiktor, and P. ErhartarXiv:2408.06908 (2024)
Construction and sampling of alloy cluster expansions - A tutorial Permalink
P. Ekborg-Tanner, P. Rosander, E. Fransson, and P. ErhartarXiv:2405.14787 (2024)
Surface Functionalization of 2D MXenes: Trends in Distribution, Composition, and Electronic Properties Permalink
R. Ibragimova, P. Erhart, P. Rinke, and H. KomsaJournal 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. KomsaPhysical 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. WahnströmPhysical 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. AstakhovPhysical 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. ErhartJournal 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. NordlundPhysical Review B 75, 174113 (2007)
Molecular Dynamics Simulations of Gas Phase Condensation of Silicon Carbide Nanoparticles Permalink
P. Erhart and K. AlbeAdvanced 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. AlbeJournal of Applied Physics 98, 123520 (2005)
Analytical Potential for Atomistic Simulations of Silicon and Silicon Carbide Permalink
P. Erhart and K. AlbePhysical Review B 71, 14985 (2005)
fusion energy
Structurally driven asymmetric miscibility in the phase diagram of W–Ti Permalink
M. Ångqvist, J. M. Rahm, L. Gharaee, and P. ErhartPhysical 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. MarianPhysical 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. ErhartJournal of Applied Physics 120, 025901 (2016)
A first-principles investigation of interstitial defects in dilute tungsten alloys Permalink
L. Gharaee and P. ErhartJournal of Nuclear Materials 467, 448 (2015)
A first-principles study of helium storage in oxides and at oxide-iron interfaces Permalink
P. ErhartJournal 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. MarianJournal 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. CaroModelling 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. ErhartJournal 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. SadighPhysical Review B 77, 134206 (2008)
Are there stable long-range ordered Fe1-xCrx compounds? Permalink
P. Erhart, B. Sadigh, and A. CaroApplied Physics Letters 92, 141904 (2008)
Molecular dynamics simulations of hydrogen bombardment of tungsten carbide surfaces Permalink
P. Träskelin, N. Juslin, P. Erhart, and K. NordlundPhysical Review B 75, 174113 (2007)
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. LanghammerarXiv:2312.15372 (2023)
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. ErhartACS 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. ErhartActa Materialia 227, 117697 (2022)
Hydrogen-driven Surface Segregation in Pd-alloys from Atomic Scale Simulations Permalink
P. Ekborg-Tanner and P. ErhartJournal 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. ErhartActa 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. ErhartPhysical 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. ErhartJournal of Physical Chemistry C 122, 28439 (2018)
Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size Permalink
J. M. Rahm and P. ErhartNano 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. HyldgaardPhysical 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. SadighPhysical Review B 82, 104116 (2010)
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. LanghammerarXiv:2312.15372 (2023)
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. ErhartACS 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. ErhartActa Materialia 227, 117697 (2022)
Hydrogen-driven Surface Segregation in Pd-alloys from Atomic Scale Simulations Permalink
P. Ekborg-Tanner and P. ErhartJournal 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. ErhartActa Materialia 211, 116893 (2021)
Polaronic contributions to oxidation and hole conductivity in acceptor-doped BaZrO3 Permalink
A. Lindman, P. Erhart, and G. WahnströmPhysical 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. WahnströmPhysical Review B 91, 245114 (2015)
Molecular dynamics simulations of hydrogen bombardment of tungsten carbide surfaces Permalink
P. Träskelin, N. Juslin, P. Erhart, and K. NordlundPhysical 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. AlbeJournal of Applied Physics 98, 123520 (2005)
TCO
A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides Permalink
C. Linderälv, A. Lindman, and P. ErhartJournal 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. Kleinphysica 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. AlbeJournal 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. AlbePhysical Review B 75, 153205 (2007)
First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide Permalink
P. Erhart and K. AlbePhysical 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. KleinPhysical Review B 73, 205203 (2006)
Diffusion of zinc vacancies and interstitials in zinc oxide Permalink
P. Erhart and K. AlbeApplied 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. AlbeJournal 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. AlbePhysical Review B 72, 085213 (2005)
thermoelectrics
Strategic optimization of the electronic transport properties of pseudo-ternary clathrates Permalink
J. Brorsson, A. E. C. Palmqvist, and P. ErhartAdvanced Electronic Materials 8, 202100756 (2021)
Investigating the Chemical Ordering in Quaternary Clathrate Ba8AlxGa16-xGe30 Permalink
Y. Zhang, J. Brorsson, T. Kamiyama, T. Saito, P. Erhart, and A. E. C. PalmqvistInorganic Chemistry 60, 16977 (2021)
First-principles study of order-disorder transitions in pseudo-binary clathrates Permalink
J. Brorsson, A. E. C. Palmqvist, and P. ErhartJournal 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. ErhartChemistry of Materials 33, 4500 (2021)
Influence of Phase Separation and Spinodal Decomposition on Microstructure of Mg2Si1–xSnx Alloys Permalink
A. Sizov, H. Reardon, B. B. Iversen, P. Erhart, and A. E. C. PalmqvistCrystal 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. ErhartPhysical Review B 100, 19078 (2019)
Understanding chemical ordering in intermetallic clathrates from atomic scale simulations Permalink
M. Ångqvist and P. ErhartChemistry 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. ErhartChemistry 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. PalmqvistJournal of Applied Physics 118, 184905 (2015)
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-PoulsenJoule 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-PoulsenJournal 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 NielsenPhysical 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-PoulsenChemistry - 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-PoulsenNature 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-PoulsenAdvanced 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-PoulsenChemistry - 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. ErhartChemSusChem 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. ErhartJournal of Physical Chemistry C 120, 3635 (2016)
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-PoulsenJoule 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-PoulsenJournal 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 NielsenPhysical 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-PoulsenChemistry - 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-PoulsenNature 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-PoulsenAdvanced 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-PoulsenChemistry - 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. ErhartChemSusChem 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. ErhartJournal of Physical Chemistry C 120, 3635 (2016)
cluster expansion
High-throughput characterization of transition metal dichalcogenide alloys: Thermodynamic stability and electronic band alignment Permalink
C. Linderälv, J. M. Rahm, and P. ErhartChemistry 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. ErhartAdvanced Electronic Materials 8, 202100756 (2021)
Investigating the Chemical Ordering in Quaternary Clathrate Ba8AlxGa16-xGe30 Permalink
Y. Zhang, J. Brorsson, T. Kamiyama, T. Saito, P. Erhart, and A. E. C. PalmqvistInorganic Chemistry 60, 16977 (2021)
First-principles study of order-disorder transitions in pseudo-binary clathrates Permalink
J. Brorsson, A. E. C. Palmqvist, and P. ErhartJournal 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. ErhartChemistry 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. ErhartAngewandte 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. ErhartPhysical Review B 100, 19078 (2019)
Understanding chemical ordering in intermetallic clathrates from atomic scale simulations Permalink
M. Ångqvist and P. ErhartChemistry 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. ErhartChemistry of Materials 28, 6877 (2016)
ABOP
Atomicrex - a general purpose tool for the construction of atomic interaction models Permalink
A. Stukowski, E. Fransson, M. Mock, and P. ErhartModelling 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. ErhartJournal 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. AlbePhysical 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. AlbeJournal 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. AlbeJournal 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. AlbeJournal of Applied Physics 98, 123520 (2005)
Analytical Potential for Atomistic Simulations of Silicon and Silicon Carbide Permalink
P. Erhart and K. AlbePhysical 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. NordlundJournal of Physics: Condensed Matter 15, 5649 (2003)
shock
Relating Atomic Energy, Radius and Electronegativity Through Compression Permalink
M. Rahm, P. Erhart, and R. CammiChemical 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. BringaHigh 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. WarkPhysical 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. WarkPhysical 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. MeyersActa 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. KumarApplied 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. AlbePhysical 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. CaturlaJournal of Applied Physics 96, 3793 (2004)
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. WahnströmPhysical 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. ErhartPhysical 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. MarianPhysical 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. HyldgaardPhysical 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. ErhartJournal of Applied Physics 120, 025901 (2016)
A first-principles investigation of interstitial defects in dilute tungsten alloys Permalink
L. Gharaee and P. ErhartJournal 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. NordlundPhysical 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. AlbeJournal of Applied Physics 98, 123520 (2005)
ferroelectric
Dopants and dopant-vacancy complexes in tetragonal lead titanate: A systematic first principles study Permalink
P. Erhart and K. AlbeComputational 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. ErhartJournal 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. AlbePhysical 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. ErhartApplications 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. AlbeJournal 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. HoffmannPhysical Review Letters 100, 095504 (2008)
Thermodynamics of mono- and di-vacancies in barium titanate Permalink
P. Erhart and K. AlbeJournal 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. AlbePhysical Review B 76, 174116 (2007)
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. AlbePhysical 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. AlbePhysical 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. AlbeJournal 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. Åbergnpj 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. Kleinphysica 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. KleinJournal 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. BudePhysical 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. AlbePhysical Review B 75, 153205 (2007)
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. ErhartActa Materialia 227, 117697 (2022)
Investigating the Chemical Ordering in Quaternary Clathrate Ba8AlxGa16-xGe30 Permalink
Y. Zhang, J. Brorsson, T. Kamiyama, T. Saito, P. Erhart, and A. E. C. PalmqvistInorganic Chemistry 60, 16977 (2021)
First-principles study of order-disorder transitions in pseudo-binary clathrates Permalink
J. Brorsson, A. E. C. Palmqvist, and P. ErhartJournal of Physical Chemistry C 125, 22817 (2021)
Influence of Phase Separation and Spinodal Decomposition on Microstructure of Mg2Si1–xSnx Alloys Permalink
A. Sizov, H. Reardon, B. B. Iversen, P. Erhart, and A. E. C. PalmqvistCrystal 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. WinklerPhysical 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. SadighPhysical Review B 88, 10318 (2013)
Low-Temperature Criticality of Martensitic Transformations of Cu Nanoprecipitates in α-Fe Permalink
P. Erhart and B. SadighPhysical 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. SadighPhysical Review B 82, 104116 (2010)
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. ZhangJournal of Electroceramics 51, 147 (2023)
Hydrogen-driven Surface Segregation in Pd-alloys from Atomic Scale Simulations Permalink
P. Ekborg-Tanner and P. ErhartJournal 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. ErhartPhysical 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-PoulsenJournal 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. OlssonPhysical 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. ErhartJournal 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-PoulsenJournal 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. YangAdvanced Materials 23, 117 (2011)
halide
Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization Permalink
N. Österbacka, P. Erhart, S. Falletta, A. Pasquarello, and J. WiktorChemistry 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. ÅbergJournal 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. Åbergnpj 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. ÅbergPhysical Review B 92, 31362 (2015)
First-principles study of codoping in lanthanum bromide Permalink
P. Erhart, B. Sadigh, A. Schleife, and D. ÅbergPhysical 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. ErhartApplied 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. ÅbergPhysical Review B 89, 31322 (2014)
Electronic structure of LaBr3 from quasiparticle self-consistent GW calculations Permalink
D. Åberg, B. Sadigh, and P. ErhartPhysical Review B 85, 125134 (2012)
clathrate
Strategic optimization of the electronic transport properties of pseudo-ternary clathrates Permalink
J. Brorsson, A. E. C. Palmqvist, and P. ErhartAdvanced Electronic Materials 8, 202100756 (2021)
Investigating the Chemical Ordering in Quaternary Clathrate Ba8AlxGa16-xGe30 Permalink
Y. Zhang, J. Brorsson, T. Kamiyama, T. Saito, P. Erhart, and A. E. C. PalmqvistInorganic 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. ErhartAdvanced 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. ErhartJournal 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. ErhartChemistry 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. ErhartPhysical Review B 100, 19078 (2019)
Understanding chemical ordering in intermetallic clathrates from atomic scale simulations Permalink
M. Ångqvist and P. ErhartChemistry 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. ErhartChemistry of Materials 28, 6877 (2016)
cluster expansions
Construction and sampling of alloy cluster expansions - A tutorial Permalink
P. Ekborg-Tanner, P. Rosander, E. Fransson, and P. ErhartarXiv:2405.14787 (2024)
Quantitative predictions of thermodynamic hysteresis: Temperature-dependent character of the phase transition in Pd–H Permalink
J. M. Rahm, J. Löfgren, and P. ErhartActa Materialia 227, 117697 (2022)
Hydrogen-driven Surface Segregation in Pd-alloys from Atomic Scale Simulations Permalink
P. Ekborg-Tanner and P. ErhartJournal 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. ErhartActa 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. KomsaJournal 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. WahnströmPhysical 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. ErhartAdvanced 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. ErhartPhysical Review Materials 3, 30597 (2019)
machine learning
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. BordesThe Journal of Physical Chemistry C ASAP (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. ErhartJournal 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. ErhartJournal of Open Source Software 9, 6264 (2024)
Machine Learning for Polaritonic Chemistry: Accessing chemical kinetics Permalink
C. Schäfer, J. Fojt, E. Lindgren, and P. ErhartJournal of the American Chemical Society 146, 5402 (2024)
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. LanghammerarXiv:2312.15372 (2023)
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. FanarXiv:2311.04732 (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-NissilaJournal 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. Erhartnpj Computational Materials 6, 135 (2020)
defect dipoles
Dopants and dopant-vacancy complexes in tetragonal lead titanate: A systematic first principles study Permalink
P. Erhart and K. AlbeComputational 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. ErhartJournal 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. AlbePhysical 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. ErhartApplications 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. HoffmannPhysical Review Letters 100, 095504 (2008)
Thermodynamics of mono- and di-vacancies in barium titanate Permalink
P. Erhart and K. AlbeJournal 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. AlbePhysical Review B 76, 174116 (2007)
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. ÅbergJournal 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. Åbergnpj 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. ÅbergPhysical Review B 92, 31362 (2015)
First-principles study of codoping in lanthanum bromide Permalink
P. Erhart, B. Sadigh, A. Schleife, and D. ÅbergPhysical 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. ErhartApplied 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. ÅbergPhysical Review B 89, 31322 (2014)
Electronic structure of LaBr3 from quasiparticle self-consistent GW calculations Permalink
D. Åberg, B. Sadigh, and P. ErhartPhysical Review B 85, 125134 (2012)
vibrations
Optical line shapes of color centers in solids from classical autocorrelation functions Permalink
C. Linderälv, N. Österbacka, J. Wiktor, and P. ErhartarXiv:2408.06908 (2024)
Vibrational signatures for the identification of single-photon emitters in hexagonal boron nitride Permalink
C. Linderälv, W. Wieczorek, and P. ErhartPhysical 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. KomsaPhysical 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. WahnströmPhysical 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. ErhartChemistry 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. AstakhovPhysical Review B 101, 144109 (2020)
Contributions of point defects, chemical disorder, and thermal vibrations to electronic properties of Cd1-xZnxTe alloys Permalink
D. Åberg, P. Erhart, and V. LordiPhysical Review B 88, 19073 (2013)
benchmark
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-PoulsenChemistry - 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-PoulsenNature 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-PoulsenAdvanced Energy Materials 8, 1703401 (2018)
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. HyldgaardPhysical Review B 95, 085147 (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-PoulsenChemistry - 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. ErhartChemSusChem 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. ErhartJournal of Physical Chemistry C 120, 3635 (2016)
vdW-DF
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. ErhartPhysical Review Materials 4, 096001 (2020)
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. HyldgaardModelling 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. HyldgaardPhysical Review B 95, 085147 (2017)
Thermal transport in van der Waals solids from first-principles calculations Permalink
D. O. Lindroth and P. ErhartPhysical Review B 94, 115205 (2016)
Understanding the Phase Diagram of Self-Assembled Monolayers of Alkanethiolates on Gold Permalink
J. Löfgren, H. Grönbeck, K. Moth-Poulsen, and P. ErhartJournal 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. ErhartJournal of Physical Chemistry C 120, 3635 (2016)
strong coupling
Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators Permalink
J. Fojt, P. Erhart, and C. SchäferNano Letters in print (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. AntosiewiczJournal of Physical Chemistry C 128, 9749 (2024)
Machine Learning for Polaritonic Chemistry: Accessing chemical kinetics Permalink
C. Schäfer, J. Fojt, E. Lindgren, and P. ErhartJournal of the American Chemical Society 146, 5402 (2024)
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. AntosiewiczACS 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. ErhartJournal of Chemical Physics 154, 094109 (2021)
Strong plasmon-molecule coupling at the nanoscale revealed by first-principles modeling Permalink
T. P. Rossi, T. Shegai, P. Erhart, and T. J. AntosiewiczNature Communications 10, 3336 (2019)
soft modes
Impact of Organic Spacers and Dimensionality on Templating of Halide Perovskites Permalink
E. Fransson, J. Wiktor, and P. ErhartACS 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. WahnströmChemistry 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. ErhartChemistry of Materials 35, 8229 (2023)
Phase transitions in inorganic halide perovskites from machine-learned potentials Permalink
E. Fransson, J. Wiktor, and P. ErhartJournal 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. ErhartCommunications Physics 6, 173 (2023)