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- W2026109355 abstract "A method for first-principles calculations of spectra of strongly correlated systems is proposed. The impurity-Anderson-model is solved with a many-electron trial wave function. The obtained eigenvalues and eigenfunctions are used for one-electron removal (or addition) Green's-functions calculations. All parameters of the many-electron Hamiltonian are taken from band-structure calculations in the local density approximation with an on-site d-d Coulomb interaction (LDA+U). The method is applied to NiO and shows good agreement with experimental photoemission spectra and with the oxygen Kensuremath{alpha} x-ray-emission spectrum. Using MgO as an example, we show that the O Kensuremath{alpha} spectrum is equivalent to the oxygen partial density of states, and that there are no observable core-hole effects." @default.
- W2026109355 created "2016-06-24" @default.
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- W2026109355 date "1994-09-15" @default.
- W2026109355 modified "2023-09-26" @default.
- W2026109355 title "First-principles calculation of NiO valence spectra in the impurity-Anderson-model approximation" @default.
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- W2026109355 doi "https://doi.org/10.1103/physrevb.50.8257" @default.
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