First-principles calculation of NiO valence spectra in the impurity-Anderson-model approximation

Vladimir I. Anisimov, Pieter Kuiper, Joseph Nordgren

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54 Citations (Scopus)


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) Greens-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 K x-ray-emission spectrum. Using MgO as an example, we show that the O K spectrum is equivalent to the oxygen partial density of states, and that there are no observable core-hole effects.

Original languageEnglish
Pages (from-to)8257-8265
Number of pages9
JournalPhysical Review B
Issue number12
Publication statusPublished - 1994
Externally publishedYes


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