Energetics of MnO[subscript 2] polymorphs in density functional theory
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PhysRevB.93.045132.pdf
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Author(s)
Kitchaev, Daniil A.
Peng, Haowei
Liu, Yun
Sun, Jianwei
Perdew, John P.
Ceder, Gerbrand
Date Issued
January 2016
Journal
Physical Review B
Publisher
American Physical Society
Citation
Kitchaev, Daniil A., Haowei Peng, Yun Liu, Jianwei Sun, John P. Perdew, and Gerbrand Ceder. “Energetics of MnO[subscript 2] polymorphs in Density Functional Theory.” Physical Review B 93, no. 4 (January 26, 2016).
Version
Final published version
Abstract
We report the energetics and properties of the β, α, R, γ, λ, and δ polymorphs of MnO[subscript 2] within density functional theory, comparing the performance of the recently introduced SCAN functional with that of conventional exchange-correlation functionals and experiment. We find that SCAN uniquely yields accurate formation energies and properties across all MnO[subscript 2] polymorphs. We explain the superior performance of SCAN based on its satisfaction of all known constraints appropriate to a semilocal exchange-correlation functional and its accurate representation of all types of orbital overlap.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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Creative Commons Attribution
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DOI of Published Version
https://doi.org/10.1103/PhysRevB.93.045132
