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• W2912053879 startingPage "5164" @default.
• W2912053879 abstract "We examine methods for studying polarons in metal oxides with density functional theory (DFT), using the example of cerium dioxide and the functionals, local density approximation + U (LDA+U), generalized gradient approximation + U (GGA+U) in the Perdew–Burke–Ernzerhof parametrization (PBE+U), as well as the hybrid functionals B3LYP, Heyd−Scuseria−Ernzerhof (HSE)03, HSE06, and PBE0. We contrast the four polaron energies commonly reported in different parts of the literature: formation energy, localization/relaxation energy, density-of-states level, and polaron-hopping activation barrier. Qualitatively, all these functionals predict “small” (Holstein) polarons on the scale of a single lattice site, although LDA+U and GGA+U are more effective than the hybrids at localizing the Ce 4f electrons. The improvements over pure LDA/GGA appear because of changes in the filled Ce 4f states when using LDA/GGA+U but due to changes in the empty Ce 4f states when using the hybrids. DFT is shown to have sufficient correla..." @default.
• W2912053879 created "2019-02-21" @default.
• W2912053879 creator A5002174027 @default.
• W2912053879 creator A5042328864 @default.
• W2912053879 creator A5076733925 @default.
• W2912053879 date "2019-01-23" @default.
• W2912053879 modified "2023-10-16" @default.
• W2912053879 title "Benchmarking Density Functional Theory Functionals for Polarons in Oxides: Properties of CeO₂" @default.
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