Dynamic stabilization of perovskites at elevated temperatures: A comparison between cubic BaFeO$_{\textbf{3}}$ and vacancy-ordered monoclinic BaFeO$_{\textbf{2.67}}$
Yongliang Ou,
Yuji Ikeda,
Oliver Clemens
et al.
Abstract:The impact of ordered vacancies on the dynamic stability of perovskites is investigated under the ab initio framework with a focus on cubic BaFeO3 (P m 3m) and vacancy-ordered monoclinic BaFeO2.67 (P 21/m). The harmonic approximation shows that both structures are dynamically unstable at 0 K. For the monoclinic structure, the instability is related to rotational distortions of the Fe coordination tetrahedra near the ordered vacancies. Ab initio molecular dynamics simulations in combination with the introduced … Show more
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