## Tuning the lattice thermal conductivity in van-der-Waals structures through rotational (dis)ordering Permalink

F. Eriksson, E. Fransson, C. Linderälv, Z. Fan, and P. ErhartarXiv:2304.06978 (2023)

On this page we compile supplementary information associated with our
publications. This includes for example relaxed structures, databases
of the computations, and input/output files. If you use any of these
data in your research please make sure to cite the original
publication.
## 2023

##
Tuning the lattice thermal conductivity in van-der-Waals structures through rotational (dis)ordering Permalink

F. Eriksson, E. Fransson, C. Linderälv, Z. Fan, and P. Erhart

arXiv:2304.06978 (2023)
##
Small-angle scattering tensor tomography algorithm for robust reconstruction of complex textures Permalink

L. C. Nielsen, P. Erhart, M. Guizar-Sicairos, and M. Liebi

arXiv:2305.0775 (2023)
##
Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations Permalink

J. Wiktor, E. Fransson, D. Kubicki, and P. Erhart

arXiv:2304.07402 (2023)
##
Phase transitions in inorganic halide perovskites from machine learning potentials Permalink

E. Fransson, J. Wiktor, and P. Erhart

arXiv:2301.03497 (2023)
## 2022

##
Probing the limits of the phonon quasi-particle picture: The transition from underdamped to overdamped dynamics in CsPbBr_{3} Permalink

E. Fransson, P. Rosander, F. Eriksson, J. M. Rahm, T. Tadano, and P. Erhart

arXiv:2211.08197 (2022)
##
High-throughput characterization of transition metal dichalcogenide alloys: Thermodynamic stability and electronic band alignment Permalink

C. Linderälv, J. M. Rahm, and P. Erhart

*Chemistry of Materials* **34**, 9364
(2022)
## 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. Erhart

*Advanced Theory and Simulations* **4**, 2100217
(2021)
##
Hydrogen-driven Surface Segregation in Pd-alloys from Atomic Scale Simulations Permalink

P. Ekborg-Tanner and P. Erhart

*Journal of Physical Chemistry C* **125**, 17248
(2021)
##
To every rule there is an exception: A rational extension of Loewenstein’s rule Permalink

M. Fant, M. Ångqvist, A. Hellman, and P. Erhart

*Angewandte Chemie - International Edition* **60**, 5132
(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. Wahnström

*Advanced Theory and Simulations* **4**, 2000240
(2021)
## 2020

##
Hot-Carrier Generation in Plasmonic Nanoparticles: The Importance of Atomic Structure Permalink

T. P. Rossi, P. Erhart, and M. Kuisma

*ACS 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. Erhart

*npj Computational Materials* **6**, 135
(2020)
##
Defects from phonons: Atomic transport by concerted motion in simple crystalline metals Permalink

E. Fransson and P. Erhart

*Acta 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. Erhart

*Advanced Functional Materials* **30**, 2002122
(2020)
##
WulffPack: A Python package for Wulff constructions Permalink

J. M. Rahm and P. Erhart

*Journal of Open Source Software* **45**, 1944
(2020)
## 2019

##
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. Erhart

*Advanced 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. Antosiewicz

*Nature Communications* **10**, 3336
(2019)
##
The hiphive package for the extraction of high-order force constants by machine learning Permalink

F. Eriksson, E. Fransson, and P. Erhart

*Advanced Theory and Simulations* **2**, 1800184
(2019)
## 2017

##
Understanding chemical ordering in intermetallic clathrates from atomic scale simulations Permalink

M. Ångqvist and P. Erhart

*Chemistry of Materials* **29**, 7554
(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. Hyldgaard

*Modelling 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. Erhart

*Modelling and Simulation in Materials Science and Engineering* **25**, 23043
(2017)
## 2016

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

M. Ångqvist, D. O. Lindroth, and P. Erhart

*Chemistry of Materials* **28**, 6877
(2016)

arXiv:2304.06978 (2023)

arXiv:2305.0775 (2023)

arXiv:2304.07402 (2023)

arXiv:2301.03497 (2023)

arXiv:2211.08197 (2022)

Movie of concerted event Permalink (MP4 movie) Movie of arrested event Permalink (MP4 movie)

Structures obtained by simulated annealing Permalink (ZIP archive containing xyz-files)

Ground state configuration Permalink (CIF file) Power-factor-optimized structure Permalink (CIF file)