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Energetics ofMnO2polymorphs in density functional theory
Kitchaev, Daniil A. Peng, Haowei Liu, Yun Sun, Jianwei Ceder, Gerbrand
Kitchaev, Daniil A.
Peng, Haowei
Liu, Yun
Sun, Jianwei
Ceder, Gerbrand
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Journal article
Date
2016-01-26
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Physics
Chemistry
Chemistry
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https://doi.org/10.1103/physrevb.93.045132
Abstract
We report the energetics and properties of the
β, α, R, γ, λ, and δ polymorphs of MnO2 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 MnO2 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.
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American Physical Society
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Physical review B, Vol. 93, Iss. 4-15
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