Density-functional theory and NiO photoemission spectra
- 15 December 1993
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 48 (23) , 16929-16934
- https://doi.org/10.1103/physrevb.48.16929
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.Keywords
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