1988/08/15 by G. J. M. Janssen, G.J.M. Janssen, W. C. Nieuwpoort · 1 citation
Materials Science · #Ga2O3 and related materials #Transition Metal Oxide Nanomaterials #ZnO doping and properties
paper · doi:10.1103/physrevb.38.3449
openalex publication_date 1988/08/15 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/29
The Mott-Hubbard gap U and the charge-transfer gap \ensuremathΔ of solid NiO are estimated from ab initio calculations on the NiO6^10\mathrm\ensuremath- 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 \ensuremathΔ are quite similar and in the range of 4.4--5.2 eV, in good agreement with the observed gap.