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

Marco Fronzi, Yoshitaka Tateyama, Nicola Marzari +1

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 isomet…