Paul Erhart
Docent at
Chalmers, Physics, Materials and Surface Theory
Showing 58 publications
2019
A Record Chromophore Density in High-Entropy Liquids of Two Low-Melting Perylenes: A New Strategy for Liquid Chromophores
Khushbu Kushwaha, Liyang Yu, Kati Stranius et al
Advanced Science. Vol. 6 (4)
Journal article
2019
Impact of strain on the excitonic linewidth in transition metal dichalcogenides
Zahra Khatibi, Maja Feierabend, Malte Selig et al
2D Materials. Vol. 6 (1)
Journal article
2019
Solvent effects on the absorption profile, kinetic stability, and photoisomerization process of the norbornadiene-quadricyclanes system
Maria Quant, Alice Hamrin, Anders Lennartsson et al
Journal of Physical Chemistry C. Vol. 123 (12), p. 7081-7087
Journal article
2018
Understanding the Interactions between Vibrational Modes and Excited State Relaxation in Y3-xCexAl5O12: Design Principles for Phosphors Based on 5 d-4 f Transitions
Yuan-Chih Lin, Paul Erhart, M. Bettinelli et al
Chemistry of Materials. Vol. 30 (6), p. 1865-1877
Journal article
2018
Exciton broadening and band renormalization due to Dexter-like intervalley coupling
Ivan Bernal, Gunnar Berghäuser, M. Selig et al
2D Materials. Vol. 5 (2)
Journal article
2018
Molecular solar thermal energy storage in photoswitch oligomers increases energy densities and storage times
Mads Manso, Anne Ugleholdt Petersen, Zhihang Wang et al
Nature Communications. Vol. 9
Journal article
2018
Norbornadiene-Based Photoswitches with Exceptional Combination of Solar Spectrum Match and Long-Term Energy Storage
Martyn Jevric, Anne Petersen, Mads Manso et al
Chemistry - A European Journal. Vol. 24 (49), p. 12767-12772
Journal article
2018
Liquid Norbornadiene Photoswitches for Solar Energy Storage
Ambra Dreos, Zhihang Wang, Jonas Udmark et al
Advanced Energy Materials. Vol. 8 (18)
Journal article
2018
Electric-field-controlled reversible order-disorder switching of a metal tip surface
Ludvig De Knoop, Mikael Juhani Kuisma, Joakim Löfgren et al
PHYSICAL REVIEW MATERIALS. Vol. 2 (8)
Journal article
2018
Inverted valley polarization in optically excited transition metal dichalcogenides
Gunnar Berghäuser, Ivan Bernal, Robert Schmidt et al
Nature Communications. Vol. 9 (1)
Journal article
2018
Understanding Chemical Ordering in Bimetallic Nanoparticles from Atomic-Scale Simulations: The Competition between Bulk, Surface, and Strain
Magnus Rahm, Paul Erhart
Journal of Physical Chemistry C. Vol. 122 (49), p. 28439-28445
Journal article
2018
A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides
Christopher Linderälv, Anders Lindman, Paul Erhart
Journal of Physical Chemistry Letters. Vol. 9 (1), p. 222-228
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
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
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
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
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
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
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
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
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
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
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
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
Implications of the band gap problem on oxidation and hydration in acceptor-doped barium zirconate
Anders Lindman, Paul Erhart, Göran Wahnström
Physical Review B - Condensed Matter and Materials Physics. Vol. 91 (24), p. Art. no. 245114-
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
Reversible metal-insulator transition of Ar-irradiated LaAlO3/SrTiO3 interfaces
Pier Paolo Aurino, Alexei Kalaboukhov, Nikolina Tuzla et al
Physical Review B - Condensed Matter and Materials Physics. 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
Physical Review B - Condensed Matter and Materials Physics. Vol. 92 (7)
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
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
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
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
Showing 5 research projects
2018–2020
Analysis and Modelling Service for Engineering Materials Studied with Neutrons
Paul Erhart
Materials and Surface Theory
Magnus Ekh
Material and Computational Mechanics
Magnus Hörnqvist Colliander
Materials Microstructure
Swedish Research Council (VR)
2017–2019
Modelling Charge and Heat Transport in 2D-materials based Composites (MECHANIC)
Andreas Isacsson
Condensed Matter Theory
Paul Erhart
Materials and Surface Theory
Swedish Research Council (VR)
2016–2019
Nanolegeringar för plasmoniska tillämpningar
Paul Erhart
Materials and Surface Theory
Swedish Research Council (VR)
2012–2016
Atomic Scale Modeling of Concentrated Multi-Component Alloys (ATMODALLOY)
Paul Erhart
Materials and Surface Theory
European Commission (FP7)
2012–2015
Atomic Scale Modeling of Concentrated Multi-Component Alloys
Paul Erhart
Materials and Surface Theory
Swedish Research Council (VR)
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