Paul Erhart

Docent vid Chalmers, Fysik, Material- och ytteori

Visar 53 publikationer

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
Artikel i vetenskaplig tidskrift
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)
Artikel i vetenskaplig tidskrift
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
Artikel i vetenskaplig tidskrift
2018

Liquid Norbornadiene Photoswitches for Solar Energy Storage

Ambra Dreos, Zhihang Wang, Jonas Udmark et al
Advanced Energy Materials. Vol. 8 (18)
Artikel i vetenskaplig tidskrift
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)
Artikel i vetenskaplig tidskrift
2018

Inverted valley polarization in optically excited transition metal dichalcogenides

Gunnar Berghäuser, Ivan Bernal, Robert Schmidt et al
Nature Communications. Vol. 9 (1)
Artikel i vetenskaplig tidskrift
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
Artikel i vetenskaplig tidskrift
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)
Artikel i vetenskaplig tidskrift
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)
Artikel i vetenskaplig tidskrift
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)
Artikel i vetenskaplig tidskrift
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
Artikel i vetenskaplig tidskrift
2017

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

Magnus Rahm, Paul Erhart
Nano Letters. Vol. 17 (9), p. 5775-5781
Artikel i vetenskaplig tidskrift
2017

Understanding Chemical Ordering in Intermetallic Clathrates from Atomic Scale Simulations

Mattias Ångqvist, Paul Erhart
Chemistry of Materials. Vol. 29 (17), p. 7554-7562
Artikel i vetenskaplig tidskrift
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
Artikel i vetenskaplig tidskrift
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 -
Artikel i vetenskaplig tidskrift
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
Artikel i vetenskaplig tidskrift
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)
Artikel i vetenskaplig tidskrift
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)
Artikel i vetenskaplig tidskrift
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
Artikel i vetenskaplig tidskrift
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
Artikel i vetenskaplig tidskrift
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)
Artikel i vetenskaplig tidskrift
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
Artikel i vetenskaplig tidskrift
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
Artikel i vetenskaplig tidskrift
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-
Artikel i vetenskaplig tidskrift
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-
Artikel i vetenskaplig tidskrift
2015

High-entropy alloys as high-temperature thermoelectric materials

Samrand Shafeie, Sheng Guo, Q. Hu et al
Journal of Applied Physics. Vol. 118 (18)
Artikel i vetenskaplig tidskrift
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
Artikel i vetenskaplig tidskrift
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)
Artikel i vetenskaplig tidskrift
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
Artikel i vetenskaplig tidskrift
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-
Artikel i vetenskaplig tidskrift
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)
Artikel i vetenskaplig tidskrift
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
Artikel i vetenskaplig tidskrift
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
Artikel i vetenskaplig tidskrift
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)
Artikel i vetenskaplig tidskrift
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)
Artikel i vetenskaplig tidskrift
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
Artikel i vetenskaplig tidskrift
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
Artikel i vetenskaplig tidskrift
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
Artikel i övriga tidskrifter
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 -
Artikel i vetenskaplig tidskrift
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
Artikel i vetenskaplig tidskrift
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
Artikel i vetenskaplig tidskrift
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-
Artikel i vetenskaplig tidskrift
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-
Artikel i vetenskaplig tidskrift
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-
Artikel i vetenskaplig tidskrift
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-
Artikel i vetenskaplig tidskrift
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)
Artikel i vetenskaplig tidskrift
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-
Artikel i vetenskaplig tidskrift
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-
Artikel i vetenskaplig tidskrift
2012

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

Paul Erhart
Journal of Applied Physics. Vol. 111 (11)
Artikel i vetenskaplig tidskrift
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)
Artikel i vetenskaplig tidskrift
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 i proceeding
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)
Artikel i vetenskaplig tidskrift

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Visar 4 forskningsprojekt

2017–2019

Modelling Charge and Heat Transport in 2D-materials based Composites (MECHANIC)

Andreas Isacsson Kondenserade materiens teori
Paul Erhart Material- och ytteori
Vetenskapsrådet (VR)

2016–2019

Nanolegeringar för plasmoniska tillämpningar

Paul Erhart Material- och ytteori
Vetenskapsrådet (VR)

2012–2016

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

Paul Erhart Material- och ytteori
Europeiska kommissionen (FP7)

2012–2015

Modellering av koncentrerade flerkomponent-legeringssystem på atomär skala

Paul Erhart Material- och ytteori
Vetenskapsrådet (VR)

Det kan finnas fler projekt där Paul Erhart medverkar, men du måste vara inloggad som anställd på Chalmers för att kunna se dem.