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)
Nanoparticles
Nano Letters 22, 8786 (2022)
Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen Permalink
P. Ekborg-Tanner, J. M. Rahm, V. Rosendal, M. Bancerek, T. P. Rossi, T. J. Antosiewicz, and P. 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)
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)
WulffPack: A Python package for Wulff constructions Permalink
J. M. Rahm and P. ErhartJournal of Open Source Software 45, 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)
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)
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
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)
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)
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)
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)
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)
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)
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)
Understanding chemical ordering in intermetallic clathrates from atomic scale simulations Permalink
M. Ångqvist and P. ErhartChemistry of Materials 29, 7554 (2017)
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)
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)
Charge carrier scattering by defects in semiconductors Permalink
V. Lordi, P. Erhart, and D. ÅbergPhysical Review B 81, 235204 (2010)
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)
Defects
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)
Polaronic contributions to oxidation and hole conductivity in acceptor-doped BaZrO3 Permalink
A. Lindman, P. Erhart, and G. WahnströmPhysical Review B 94, 31364 (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)
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)
Oxides
Phase transitions in inorganic halide perovskites from machine learning potentials Permalink
E. Fransson, J. Wiktor, and P. ErhartarXiv:2301.03497 (2023)
Probing the limits of the phonon quasi-particle picture: The transition from underdamped to overdamped dynamics in CsPbBr3 Permalink
E. Fransson, P. Rosander, F. Eriksson, J. M. Rahm, T. Tadano, and P. ErhartarXiv:2211.08197 (2022)
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)
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)
Metals
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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 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)
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)
Optical properties
The moiré potential in twisted transition metal dichalcogenide bilayers Permalink
C. Linderälv, J. Hagel, S. Brem, P. Erhart, and E. MalicarXiv: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)
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)
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)
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)
Method development
Phase transitions in inorganic halide perovskites from machine learning potentials Permalink
E. Fransson, J. Wiktor, and P. ErhartarXiv:2301.03497 (2023)
The Wulff construction goes low-symmetry Permalink
P. Erhart and J. M. RahmNature Materials (2022)
Probing the limits of the phonon quasi-particle picture: The transition from underdamped to overdamped dynamics in CsPbBr3 Permalink
E. Fransson, P. Rosander, F. Eriksson, J. M. Rahm, T. Tadano, and P. ErhartarXiv:2211.08197 (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)
Defects from phonons: Atomic transport by concerted motion in simple crystalline metals Permalink
E. Fransson and P. ErhartActa Materialia 196, 770 (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 45, 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)
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)
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)
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)
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)
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)
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)
Extreme environments
Relating Atomic Energy, Radius and Electronegativity Through Compression Permalink
M. Rahm, P. Erhart, and R. CammiChemical Sciences 12, 2397 (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)
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 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)
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)
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)
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)
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)
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)
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)