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

Yongliang Ou, Yuji Ikeda, Oliver Clemens +1

The impact of ordered vacancies on the dynamic stability of perovskites is investigated under the $\text{ab initio}$ framework with a focus on cubic BaFeO${}_3$ ($Pm\bar{3}m$) an…