First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions

Abstract

First-principles molecular dynamics simulations have been employed to analyze the proton diffusion in cubic BaZrO3 perovskite at 1300K, and a non-linear effect of an applied isometric strain of 2% on the lattice parameter has been observed. The structural and electronic properties of BaZrO3 are analyzed, based on Density Functional Theory calculations, and after an analysis of the electronic structure, we provide a possible explanation for an enhanced ionic conductivity, that can be caused by the formation of a preferential path for proton diffusion under compressive strain conditions.