activity
20122020
most citedDYNASOR -- A tool for extracting dynamical structure factors and current correlation functions from molecular dynamics simulations

81 citations · 374 across the 7 of their papers we have counts for

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Showing 2015Show all

2 papers · 1 filter

cond-mat.mtrl-sci2015★ 43 cited

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…

cond-mat.mtrl-sci2015★ 75 cited

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…