Electronic-structure origin of cation disorder in transition-metal oxides

Alexander Urban, Aziz Abdellahi, Stephen Dacek, Nongnuch Artrith, Gerbrand Ceder

Research output: Contribution to journalArticlepeer-review

131 Citations (Scopus)

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 what 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.

Original languageEnglish
Article number176402
JournalPhysical Review Letters
Volume119
Issue number17
DOIs
Publication statusPublished - 25 Oct 2017

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