most citedDYNASOR -- A tool for extracting dynamical structure factors and current correlation functions from molecular dynamics simulations

81 citations · 81 across the 1 of their papers we have counts for

collaborators

3 papers

cond-mat.mtrl-sci2020★ 81 cited

DYNASOR -- A tool for extracting dynamical structure factors and current correlation functions from molecular dynamics simulations

Erik Fransson, Mattias Slabanja, Paul Erhart +1

Perturbative treatments of the lattice dynamics are widely successful for many crystalline materials, their applicability is, however, limited for strongly anharmonic systems, meta…

cond-mat.mtrl-sci2016

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

Anders Lindman, Paul Erhart, Göran Wahnström

Acceptor-doped perovskite oxides like BaZrO are showing great potential as materials for renewable energy technologies where hydrogen acts an energy carrier, such as solid oxid…

cond-mat.mtrl-sci2016

First-principles derived complexion diagrams for phase boundaries in doped cemented carbides

Sven A. E. Johansson, G. Wahnström

This article reviews a method for calculating an equilibrium interfacial phase diagram depicting regions of stability for different interface structures as function of temperature…