ArticleNature communications2026
A statistical understanding of oxygen vacancies in distorted high-entropy perovskite oxides.
Article in Nature communications, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Artificial Intelligence-Assisted Design of High-Entropy Oxide Catalysts.Advanced materials (Deerfield Beach, Fla.) · 2026Review
- Versatile Magneto-Dielectric Response of Epitaxial Thin Films of the High Entropy Oxide Perovskite Nd(CrAdvanced materials (Deerfield Beach, Fla.) · 2026Article
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Authors and funding
7 authors.
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Abstract
High-entropy perovskite oxides have emerged as promising electrode materials for solid oxide electrolyzers. However, their compositional complexity makes the formation of oxygen vacancies, which influence properties such as oxygen ionic conductivity and thermal expansion, challenging to predict. Here, we experimentally measure changes in oxygen vacancy concentration for fourteen perovskite oxides with high and low-entropy A-site compositions, finding a dependence on cation size variance in addition to divalent cation fraction. Atomistic simulations using a machine-learned universal interatomic potential reveal cation size mismatches broaden a distribution of vacancy formation energies, shown through statistical thermodynamics to shift bulk formation thermodynamics. Treating oxygen vacancies statistically enables accurate predictions of oxygen vacancy formation compared to traditional models. Practically, increasing the size variance between A-site cations reduces the temperature sensitivity of oxygen vacancy concentrations, making it key for tuning critical properties. More broadly, this study demonstrates statistical treatment of oxygen vacancies is essential for understanding high-entropy perovskite oxides.
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