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

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