Density-functional theory and NiO photoemission spectra

V. I. Anisimov, I. V. Solovyev, M. A. Korotin, M. T. Czyżyk, and G. A. Sawatzky
Phys. Rev. B 48, 16929 – Published 15 December 1993
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Abstract

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.

  • Received 22 June 1993

DOI:https://doi.org/10.1103/PhysRevB.48.16929

©1993 American Physical Society

Authors & Affiliations

V. I. Anisimov, I. V. Solovyev, and M. A. Korotin

  • Institute of Metal Physics, Ekaterinburg GSP-170, Russia

M. T. Czyżyk and G. A. Sawatzky

  • Laboratory of Solid State and Applied Physics, Materials Science Center, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands

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Vol. 48, Iss. 23 — 15 December 1993

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