The Mott-Hubbard gap U and the charge-transfer gap {Δ} of solid NiO are estimated from ab initio calculations on the NiO₆^10- cluster. Covalency in the essentially localized dⁿ states and localization for the spatially extended O(2p) hole states are introduced by means of a limited configuration-interaction calculation. The localized states induce a large polarization effect in the bulk, accounted for in a semiempirical way. The values obtained for U and {Δ} are quite similar and in the range of 4.4--5.2 eV, in good agreement with the observed gap.
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Janssen et al. (1988) studied this question.
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