Energetics of MnO[subscript 2] polymorphs in density functional theory

Energetics of MnO[subscript 2] polymorphs in density functional theory

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 uniqu...

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Bibliographic Details
Main Authors: Kitchaev, Daniil A., Peng, Haowei, Liu, Yun, Sun, Jianwei, Perdew, John P., Ceder, Gerbrand
Other Authors: Massachusetts Institute of Technology. Department of Materials Science and Engineering
Format: Article
Language:English
Published: American Physical Society 2016
Online Access:http://hdl.handle.net/1721.1/101069
https://orcid.org/0000-0003-2309-3644
https://orcid.org/0000-0003-1630-4052

Internet

http://hdl.handle.net/1721.1/101069
https://orcid.org/0000-0003-2309-3644
https://orcid.org/0000-0003-1630-4052

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