
The Mott-Hubbard gap U and the charge-transfer gap \ensuremath{\Delta} of solid NiO are estimated from ab initio calculations on the ${\mathrm{NiO}}_{6}^{10\mathrm{\ensuremath{-}}}$ cluster. Covalency in the essentially localized ${d}^{n}$ 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 \ensuremath{\Delta} are quite similar and in the range of 4.4--5.2 eV, in good agreement with the observed gap.
| selected citations These citations are derived from selected sources. This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | 120 | |
| popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network. | Top 10% | |
| influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | Top 1% | |
| impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network. | Top 10% |
