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Abstract <p>The comparative computational study of perovskite oxides BaFeO<sub>3–<i>x</i></sub>, BaCoO<sub>3–<i>x</i></sub>, LaFeO<sub>3–<i>x</i></sub>, LaCoO<sub>3–<i>x</i></sub>, SrFeO<sub>3–<i>x</i></sub>, and SrCoO<sub>3–<i>x</i></sub> is performed using density functional theory (DFT). Cobalt- containing oxides are found to have a more flexible electronic structure as compared to iron oxides. Cobalt oxides demonstrate a tendency to a mixed spin state, charge disproportionation, and a distortion of the ideal cubic structure. Iron-containing oxides have a much weaker tendency to charge disproportionation. The ordering of brownmillerite-type vacancies is observed for all oxides studied, which is due to the interaction of adjacent vacancies.</p>

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Comparative DFT+U Study of the Electronic and Structural Stability of Individual Perovskite Oxides (Ba, Sr, La)(Fe, Co)O3–x

  • 期刊论文

  • 发表日期：

    2025年11月1日

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  • I. I. Gainutdinov

摘要

Abstract

The comparative computational study of perovskite oxides BaFeO3–x, BaCoO3–x, LaFeO3–x, LaCoO3–x, SrFeO3–x, and SrCoO3–x is performed using density functional theory (DFT). Cobalt- containing oxides are found to have a more flexible electronic structure as compared to iron oxides. Cobalt oxides demonstrate a tendency to a mixed spin state, charge disproportionation, and a distortion of the ideal cubic structure. Iron-containing oxides have a much weaker tendency to charge disproportionation. The ordering of brownmillerite-type vacancies is observed for all oxides studied, which is due to the interaction of adjacent vacancies.