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Paul Erhart
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First-principles study of intrinsic point defects in ZnO: Role of band structure, volume relaxation, and finite-size effects
P Erhart, K Albe, A Klein
Physical Review B—Condensed Matter and Materials Physics 73 (20), 205203, 2006
6622006
Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide
P Erhart, K Albe
Physical Review B—Condensed Matter and Materials Physics 71 (3), 035211, 2005
6382005
Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride
J Nord, K Albe, P Erhart, K Nordlund
Journal of Physics: Condensed Matter 15 (32), 5649, 2003
3362003
Analytical interatomic potential for modeling nonequilibrium processes in the W–C–H system
N Juslin, P Erhart, P Träskelin, J Nord, KOE Henriksson, K Nordlund, ...
Journal of Applied Physics 98 (12), 123520, 2005
3292005
Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys
B Sadigh, P Erhart, A Stukowski, A Caro, E Martinez, L Zepeda-Ruiz
Physical Review B—Condensed Matter and Materials Physics 85 (18), 184203, 2012
3052012
The hiphive package for the extraction of highorder force constants by machine learning
F Eriksson, E Fransson, P Erhart
Advanced Theory and Simulations 2 (5), 1800184, 2019
2872019
Diffusion of zinc vacancies and interstitials in zinc oxide
P Erhart, K Albe
Applied physics letters 88 (20), 2006
2752006
Band structure of indium oxide: Indirect versus direct band gap
P Erhart, A Klein, RG Egdell, K Albe
Physical Review B—Condensed Matter and Materials Physics 75 (15), 153205, 2007
2742007
Energy Band Alignment between Anatase and Rutile TiO2
V Pfeifer, P Erhart, S Li, K Rachut, J Morasch, J Brötz, P Reckers, ...
The Journal of Physical Chemistry Letters 4 (23), 4182-4187, 2013
2692013
Atomistic shock Hugoniot simulation of single-crystal copper
EM Bringa, JU Cazamias, P Erhart, J Stölken, N Tanushev, BD Wirth, ...
Journal of Applied Physics 96 (7), 3793-3799, 2004
2552004
First-principles study of the structure and stability of oxygen defects in zinc oxide
P Erhart, A Klein, K Albe
Physical Review B—Condensed Matter and Materials Physics 72 (8), 085213, 2005
2402005
Analytic bond-order potential for bcc and fcc iron—comparison with established embedded-atom method potentials
M Müller, P Erhart, K Albe
Journal of Physics: Condensed Matter 19 (32), 326220, 2007
2342007
First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide
P Erhart, K Albe
Physical Review B—Condensed Matter and Materials Physics 73 (11), 115207, 2006
1942006
Extremely anisotropic van der Waals thermal conductors
SE Kim, F Mujid, A Rai, F Eriksson, J Suh, P Poddar, A Ray, C Park, ...
Nature 597 (7878), 660-665, 2021
1872021
Thermodynamics of mono-and di-vacancies in barium titanate
P Erhart, K Albe
Journal of Applied Physics 102 (8), 2007
1612007
Defect-dipole formation in copper-doped PbTiO 3 ferroelectrics
RA Eichel, P Erhart, P Träskelin, K Albe, H Kungl, MJ Hoffmann
Physical Review Letters 100 (9), 095504, 2008
1542008
Molecular dynamics simulations of shock compression of nickel: From monocrystals to nanocrystals
HN Jarmakani, EM Bringa, P Erhart, BA Remington, YM Wang, NQ Vo, ...
Acta Materialia 56 (19), 5584-5604, 2008
1512008
ICET–a Python library for constructing and sampling alloy cluster expansions
M Ångqvist, WA Muñoz, JM Rahm, E Fransson, C Durniak, P Rozyczko, ...
Advanced Theory and Simulations 2 (7), 1900015, 2019
1502019
Interlayer exciton dynamics in van der Waals heterostructures
S Ovesen, S Brem, C Linderälv, M Kuisma, T Korn, P Erhart, M Selig, ...
Communications Physics 2 (1), 23, 2019
1502019
Molecular dynamics simulations of shock-induced plasticity in tantalum
D Tramontina, P Erhart, T Germann, J Hawreliak, A Higginbotham, N Park, ...
High Energy Density Physics 10, 9-15, 2014
1442014
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