Energetics of MnO[subscript 2] polymorphs in density functional theory
Author(s)
Kitchaev, Daniil A.; Peng, Haowei; Liu, Yun; Sun, Jianwei; Perdew, John P.; Ceder, Gerbrand; ... Show more Show less
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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.
Date issued
2016-01Department
Massachusetts Institute of Technology. Department of Materials Science and EngineeringJournal
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
ISSN
2469-9950
2469-9969