81 citations · 374 across the 7 of their papers we have counts for
7 papers
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…
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…
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…
Implications of the band gap problem on oxidation and hydration in acceptor-doped barium zirconate
Anders Lindman, Paul Erhart, Göran Wahnström
Charge carrier concentrations in acceptor-doped proton-conducting perovskites are to a large extent determined by the hydration and oxidation of oxygen vacancies, which introduce p…
Size and shape of oxygen vacancies and protons in acceptor-doped barium zirconate
Erik Jedvik, Anders Lindman, Magnús Þór Benediktsson +1
The defect induced chemical expansion in acceptor-doped barium zirconate is investigated using density-functional theory (DFT) calculations. The two defect species involved in the…
Theory of ultrathin films at metal-ceramic interfaces
Sven A. E. Johansson, Göran Wahnström
A theoretical model for understanding the formation of interfacial thin films is presented, which combines density functional theory calculations for interface energies with thermo…
Oxygen vacancy segregation and space-charge effects in grain boundaries of dry and hydrated BaZrO3
B. Joakim Nyman, Edit E. Helgee, Göran Wahnström
A space-charge model is applied to describe the equilibrium effects of segregation of double-donor oxygen vacancies to grain boundaries in dry and wet acceptor-doped samples of the…