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arXiv · 1710.05097

The electronic-structure origin of cation disorder in transition-metal oxides

Alexander Urban·Aziz Abdellahi·Stephen Dacek·Nongnuch Artrith·Gerbrand Ceder
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Abstract

Cation disorder is an important design criterion for technologically relevant transition-metal (TM) oxides, such as radiation-tolerant ceramics and Li-ion battery electrodes. In this letter, we use a combination of first-principles calculations, normal mode analysis, and band-structure arguments to pinpoint a specific electronic-structure effect that influences the stability of disordered phases. We find that the electronic configuration of a TM ion determines to which extent the structural energy is affected by site distortions. This mechanism explains the stability of disordered phases with large ionic radius differences and provides a concrete guideline for the discovery of novel disordered compositions.

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Alexander Urban, Aziz Abdellahi, Stephen Dacek, Nongnuch Artrith, Gerbrand Ceder. 2017-10-13. The electronic-structure origin of cation disorder in transition-metal oxides. https://doi.org/10.1103/physrevlett.119.176402

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