Paul Erhart

Docent at Chalmers, Physics, Materials and Surface Theory

Projects

2012–2016

Atomic Scale Modeling of Concentrated Multi-Component Alloys (ATMODALLOY)

Paul Erhart Materials and Surface Theory
European Commission (FP7)

There might be more projects where Paul Erhart participates, but you have to be logged in as a Chalmers employee to see them.

Publications

2017

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

Leili Gharaee, Paul Erhart, Per Hyldgaard
Physical Review B: covering condensed matter and materials physics. Vol. 95 (8)
Journal article
2017

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

A. H. Larsen, Mikael Juhani Kuisma, Joakim Löfgren et al
Modelling and Simulation in Materials Science and Engineering. Vol. 25 (6)
Journal article
2017

Mechanism of nucleation and incipient growth of Re clusters in irradiated W-Re alloys from kinetic Monte Carlo simulations

C. H. Huang, Leili Gharaee, Y. Zhao et al
Physical Review B. Vol. 96 (9)
Journal article
2017

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

A. Schleife, Xiao Zhang, Qi Li et al
Journal of Materials Research. Vol. 32 (1), p. 56-63
Journal article
2017

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

Magnus Rahm, Paul Erhart
Nano Letters. Vol. 17 (9), p. 5775-5781
Journal article
2017

Understanding Chemical Ordering in Intermetallic Clathrates from Atomic Scale Simulations

Mattias Ångqvist, Paul Erhart
Chemistry of Materials. Vol. 29 (17), p. 7554-7562
Journal article
2017

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

Chen-Hsi Huang, Leili Gharaee, Yue Zhao et al
Preprint
2017

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

Victor Gray, Ambra Dreos, Paul Erhart et al
Physical Chemistry Chemical Physics. Vol. 19 (17), p. 10931-10939
Journal article
2017

Kohn-Sham Decomposition in Real-Time Time-Dependent Density-Functional Theory: An Efficient Tool for Analyzing Plasmonic Excitations

T. P. Rossi, Mikael Juhani Kuisma, M. J. Puska et al
Journal of Chemical Theory and Computation. Vol. 13 (10), p. 4779-4790
Journal article
2017

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

A. Stukowski, Erik Fransson, M. Mock et al
Modelling and Simulation in Materials Science and Engineering. Vol. 25 (5), p. Article Number: 055003 -
Journal article
2016

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

Leili Gharaee, J. Marian, Paul Erhart
Journal of Applied Physics. Vol. 120 (2)
Journal article
2016

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

Anders Lindman, Paul Erhart, Göran Wahnström
Physical Review B: covering condensed matter and materials physics. Vol. 94 (7)
Journal article
2016

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

Leili Gharaee, J. Marian, Paul Erhart
Journal of Applied Physics. Vol. 120 (2)
Journal article
2016

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

Maria Quant, Anders Lennartsson, Ambra Dreos et al
Chemistry - A European Journal. Vol. 22 (37), p. 13265-13274
Journal article
2016

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

Mikael Juhani Kuisma, Angelica Lundin, Kasper Moth-Poulsen et al
ChemSusChem. Vol. 9 (14), p. 1786-1794
Journal article
2016

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

Mattias Ångqvist, Daniel Lindroth, Paul Erhart
Chemistry of Materials. Vol. 28 (19), p. 6877-6885
Journal article
2016

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

Mikael Juhani Kuisma, Angelica Lundin, Kasper Moth-Poulsen et al
Journal of Physical Chemistry C. Vol. 120 (7), p. 3635-3645
Journal article
2016

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

Joakim Löfgren, Henrik Grönbeck, Kasper Moth-Poulsen et al
Journal of Physical Chemistry C. Vol. 120 (22), p. 12059-
Journal article
2016

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

Daniel Lindroth, Paul Erhart
Physical Review B: covering condensed matter and materials physics. Vol. 94 (11)
Journal article
2015

First-principles study of codoping in lanthanum bromide

Paul Erhart, B. Sadigh, A. Schleife et al
Physical Review B - Condensed Matter and Materials Physics. Vol. 91 (16), p. Art. no. 165206-
Journal article
2015

High-entropy alloys as high-temperature thermoelectric materials

Samrand Shafeie, Sheng Guo, Q. Hu et al
Journal of Applied Physics. Vol. 118 (18)
Journal article
2015

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

Leili Gharaee, Paul Erhart
Journal of Nuclear Materials. Vol. 467, p. 448-456
Journal article
2015

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

Amaia Diaz de Zerio Mendaza, A. Melianas, Stephan Rossbauer et al
Advanced Materials. Vol. 27 (45), p. 7325-7331
Journal article
2015

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

Anders Lindman, Paul Erhart, Göran Wahnström
Journal of Logic and Computation. Vol. 91 (24), p. Art. no. 245114-
Journal article
2015

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

Pier Paolo Aurino, Alexei Kalaboukhov, Nikolina Tuzla et al
Journal of Logic and Computation. Vol. 92 (15)
Journal article
2015

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

B. Sadigh, Paul Erhart, Daniel Åberg
Journal of Logic and Computation. Vol. 92 (7)
Journal article
2015

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

Pier Paolo Aurino, Alexei Kalaboukhov, Nikolina Tuzla et al
Journal of Logic and Computation. Vol. 92 (15)
Journal article
2015

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

Paul Erhart, K. Albe
Computational Materials Science. Vol. 103, p. 224-230
Journal article
2015

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

Paul Erhart, Per Hyldgaard, Daniel Lindroth
Chemistry of Materials. Vol. 27 (16), p. 5511-5518
Journal article
2014

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

Daniel Åberg, B. Sadigh, A. Schleife et al
Applied Physics Letters. Vol. 104 (21)
Journal article
2014

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

Y.A. Genenko, O. Hirsch, Paul Erhart
Journal of Applied Physics. Vol. 115 (10)
Journal article
2014

Atomistic simulation of tantalum nanoindentation: Effects of indenter diameter, penetration velocity, and interatomic potentials on defect mechanisms and evolution

C. J. Ruestes, A. Stukowski, Y. Tang et al
Materials Science & Engineering A: Structural Materials: Properties, Microstructure and Processing. Vol. 613, p. 390-403
Journal article
2014

Molecular dynamics simulations of shock-induced plasticity in tantalum

Diego Tramontina, Paul Erhart, Timothy Germann et al
High Energy Density Physics. Vol. 10 (3), p. 9-15
Journal article
2014

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

Titoo Jain, Ali Tehrani, Himanshu Shekhar et al
Journal of Materials Chemistry C. Vol. 2 (17), p. 3476-3485
Magazine article
2014

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

Paul Erhart, A. Schleife, B. Sadigh et al
Physical Review B - Condensed Matter and Materials Physics. Vol. 89 (7), p. art no 075132 -
Journal article
2014

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

T. Jain, Ali Tehrani, Himanshu Shekhar et al
Journal of Materials Chemistry C. Vol. 2 (6), p. 994-1003
Journal article
2014

Intrinsic energy band alignment of functional oxides

Shunyi Li, F. Chen, R. Schafranek et al
Physica Status Solidi - Rapid Research Letetrs. Vol. 8 (6), p. 571-576
Journal article
2014

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

Paul Erhart, A. Klein, Daniel Åberg et al
Physical Review B - Condensed Matter and Materials Physics. Vol. 90 (3), p. 035204-
Journal article
2013

Contributions of point defects, chemical disorder, and thermal vibrations to electronic properties of Cd1-xZnxTe alloys

Daniel Åberg, Paul Erhart, V. Lordi
Physical Review B - Condensed Matter and Materials Physics. Vol. 88 (4), p. 045201-
Journal article
2013

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

Paul Erhart, P. Träskelin, K. Albe
Physical Review B - Condensed Matter and Materials Physics. Vol. 88 (2), p. artikel nr 024107-
Journal article
2013

Energy Band Alignment between Anatase and Rutile TiO2

Verena Pfeifer, Paul Erhart, Shunyi Li et al
Journal of Physical Chemistry A. Vol. 4 (23), p. 4182-
Journal article
2013

Low-Temperature Criticality of Martensitic Transformations of Cu Nanoprecipitates in alpha-Fe

Paul Erhart, B. Sadigh
Physical Review Letters. Vol. 111 (2), p. 025701-
Journal article
2013

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

Paul Erhart, J. Marian, B. Sadigh
Physical Review B - Condensed Matter and Materials Physics. Vol. 88 (2)
Journal article
2012

Electronic structure of LaBr3 from quasiparticle self-consistent GW calculations

Daniel Åberg, B. Sadigh, Paul Erhart
Physical Review B - Condensed Matter and Materials Physics. Vol. 85 (12), p. 125134-
Journal article
2012

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

Paul Erhart
Journal of Applied Physics. Vol. 111 (11)
Journal article
2012

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

B. Sadigh, Paul Erhart, A. Stukowski et al
Physical Review B - Condensed Matter and Materials Physics. Vol. 85 (18)
Journal article
2012

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

Y.A. Genenko, O. Hirsch, Paul Erhart
Proceedings of 2012 21st IEEE Int. Symp. on Applications of Ferroelectrics held jointly with 11th IEEE European Conference on the Applications of Polar Dielectrics and IEEE PFM, ISAF/ECAPD/PFM 2012, Aveiro;9 July 2012 through 13 July 2012 (Article number 6297727), p. 1-4
Paper in proceedings
2012

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

B. Sadigh, Paul Erhart
Physical Review B - Condensed Matter and Materials Physics. Vol. 86 (13)
Journal article