Unrestricted Hartree-Fock calculations for a cluster model of CoO
- 14 October 1979
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 12 (19) , 3913-3919
- https://doi.org/10.1088/0022-3719/12/19/010
Abstract
Self-consistent unrestricted Hartree-Fock calculations are performance for a CoO6010- cluster imbedded in a Madelung potential field simulating the rest of the solid. The O 2p-like and Co 3d-like stakes mix but are non-interacting, implying d electron localisation. The widths of the correlated p-like and d-like states are 3.94 eV and 5.38 eV respectively and these values agree well with experimental photoemission results.Keywords
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