Density-functional theory and NiO photoemission spectra

V. I. Anisimov, I. V. Solovyev, M. A. Korotin, M. T. Czyyk, G. A. Sawatzky

Research output: Contribution to journalArticlepeer-review

1898 Citations (Scopus)


The generalization of the local-density-approximation method for the systems with strong Coulomb correlations is proposed, which restores the discontinuity in the one-electron potential as in the exact density functional. The method is based on the model-Hamiltonian approach and allows us to take into account the nonsphericity of the Coulomb and exchange interactions. The calculation scheme could be regarded as a first-principle method due to the absence of adjustable parameters. The method was applied to the calculation of the photoemission (x-ray photoemission spectroscopy) and bremsstrahlung isochromat spectra of NiO.

Original languageEnglish
Pages (from-to)16929-16934
Number of pages6
JournalPhysical Review B
Issue number23
Publication statusPublished - 1993
Externally publishedYes


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