The electronic structure of divalent transition metal oxides

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Abstract
The results of calculations of the energies of electronic excitations for both thermal and optical processes in the oxides MnO, FeO, CoO and NiO are presented. The estimates are obtained from a combination of ionization potential data and accurate calculations of the lattice energy term accompanying the excitations. It is shown that the energies of d → d and d → s charge-transfer processes are lower than suggested in previous studies; the calculated energies for p → d transition are, however, higher than previous estimates. Reasonable agreement between the measured and calculated band gaps for both thermal and optical processes is found. The results also give values for the correlation or Hubbard energy, U. Low values (3-6 eV) are found which nevertheless are still consistent with the insulating properties of the oxides.

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