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The impact of ordered vacancies on the dynamic stability of perovskites isinvestigated under the $\textit{ab initio}$ framework with a focus on cubicBaFeO$_{3}$ ($Pm\bar{3}m$) and vacancy-ordered monoclinic BaFeO$_{2.67}$($P2_{1}/m$). The harmonic approximation shows that both structures aredynamically unstable at 0 K. For the monoclinic structure, the instability isrelated to rotational distortions of the Fe coordination tetrahedra near theordered vacancies. $\textit{Ab initio}$ molecular dynamics simulations incombination with the introduced structural descriptor demonstrate that bothstructures are stabilized above 130 K. Our results suggest that the orderedvacancies do not significantly alter the critical temperature at whichBa$-$Fe$-$O perovskites are dynamically stabilized. Further, stronganharmonicity for the vacancy-ordered structure above its critical temperatureis revealed by a significant asymmetry of the trajectories of O anions near theordered vacancies.

physical review. b./physical review. b

Dynamic stabilization of perovskites at elevated temperatures: A  comparison between cubic BaFeO$_{\textbf{3}}$ and vacancy-ordered monoclinic  BaFeO$_{\textbf{2.67}}$