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
MetadataShow full item record
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.
DepartmentMassachusetts Institute of Technology. Department of Materials Science and Engineering
Physical Review B
American Physical Society
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).
Final published version