Electronic-Structure Origin of Cation Disorder in Transition-Metal Oxides
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PhysRevLett.119.176402.pdf
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Author(s)
Urban, Alexander
Artrith, Nongnuch
Ceder, Gerbrand
Abdellahi, Aziz
Dacek, Stephen Thomas
Date Issued
October 2017
Journal
Physical Review Letters
Publisher
American Physical Society
Citation
Urban, Alexander. "Electronic-Structure Origin of Cation Disorder in Transition-Metal Oxides." Physical Review Letters 119, 6 (October 2017): 176402
Version
Final published version
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.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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DOI of Published Version
https://doi.org/10.1103/PhysRevLett.119.176402
