AB-INITIO HARTREE-FOCK CALCULATIONS OF CAO, VO, MNO AND NIO

Citation
Wc. Mackrodt et al., AB-INITIO HARTREE-FOCK CALCULATIONS OF CAO, VO, MNO AND NIO, Philosophical magazine. A. Physics of condensed matter. Defects and mechanical properties, 68(4), 1993, pp. 653-666
Citations number
47
Categorie Soggetti
Physics, Applied
ISSN journal
01418610
Volume
68
Issue
4
Year of publication
1993
Pages
653 - 666
Database
ISI
SICI code
0141-8610(1993)68:4<653:AHCOCV>2.0.ZU;2-5
Abstract
Ab initio Hartree-Fock calculations are reported of the electronic str uctures of CaO, VO, MnO and NiO. They are found to be essentially ioni c in nature with ground states that are insulating, and, in the case o f VO, MnO and NiO, high-spin antiferromagnetic. Calculated lattice par ameters, binding energies and bulk moduli compare in accuracy with tho se for closed-shell oxides such as Li2O, MgO and Al2O3. Differences ar e found in the upper part of the valence band between VO and MnO and N iO. In VO it is predominantly V(3d) in character, whereas in both MnO and NiO it is O(2p). In the case of NiO this seems to be in accord wit h oxygen K-edge data for LixNi1-xO.