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• W1988004285 abstract "The LCAO formalism based on the local spin density approximation (LSDA + U) has been used to perform self-consistent spin-polarized electronic density calculations on MnO, FeO, CoO and NiO. The intrasite electrostatic Coulomb interaction U drives a systematic gap opening within the partially occupied t2g↓ band for FeO and CoO and enlarges the forbidden band for MnO and NiO. The theoretical band gap is matched with the experimental one by adjusting U considered as a parameter. The four oxides are termed as Mott-Hubbard insulators owing to the prevalence of the d functions in the upper valence band." @default.
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• W1988004285 date "1996-11-01" @default.
• W1988004285 modified "2023-10-16" @default.
• W1988004285 title "Electronic ground state of MnO, FeO, CoO and NiO within the LSDA + U approximation" @default.
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• W1988004285 doi "https://doi.org/10.1016/0038-1098(96)00477-2" @default.
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