Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds

Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds

We compare the accuracy of conventional semilocal density functional theory (DFT), the DFT+U method, and the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional for structural parameters, redox reaction energies, and formation energies of transition metal compounds. Conventional DFT functionals signif...

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Bibliographic Details
Main Authors: Ceder, Gerbrand, Ong, Shyue Ping, Chan, Maria K., Armiento, Rickard R., Chevrier, Vincent L.
Other Authors: Massachusetts Institute of Technology. Department of Materials Science and Engineering
Format: Article
Language:en_US
Published: American Physical Society 2011
Online Access:http://hdl.handle.net/1721.1/60988
https://orcid.org/0000-0002-5571-0814

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http://hdl.handle.net/1721.1/60988
https://orcid.org/0000-0002-5571-0814

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