Ab initioHartree-Fock calculations of CaO, VO, MnO and NiO

Abstract

Ab initio Hartree-Fock calculations are reported of the electronic structures of CaO, VO, MnO and NiO. They are found to be essentially ionic in nature with ground states that are insulating, and, in the case of VO, MnO and NiO, high-spin antiferromagnetic. Calculated lattice parameters, binding energies and bulk moduli compare in accuracy with those for closed-shell oxides such as Li₂O, MgO and Al₂O₃. Differences are found in the upper part of the valence band between VO and MnO and NiO. 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 with oxygen K-edge data for Li_xNi_1−xO.