Electronic structure of Cu2 O and CuO

作者：J. Ghijsen, L. H. Tjeng, J. van Elp, Henk Eskes, J. Westerink, G. A. Sawatzky, M. T. Czyżyk · 发表于：Physical review. B, Condensed matter · 年份：1988 · DOI：10.1103/physrevb.38.11322 · 被引用次数：1637 · 研究领域：Copper-based nanomaterials and applications、ZnO doping and properties、Electronic and Structural Properties of Oxides

The electronic structure of copper oxides has been investigated by photoelectron (x-ray photoemission, ultraviolet photoemission), Auger electron, and bremsstrahlung isochromat spectroscopies. The experimental results are compared with one-electron band-structure calculations as well as with a cluster configuration interaction model. It is demonstrated that the results for ${\mathrm{Cu}}_{2}$O agree well with band theory, whereas those for CuO clearly show strong deviations which we argue are due to electron-correlation effects in the open-shell $d$ bands. From the comparison to cluster calculations we extract values for the $\mathrm{Cu} d\ensuremath{-}d$ and $\mathrm{O} p\ensuremath{-}p$ Coulomb interactions, the O to Cu charge transfer energy, and the degree of $\mathrm{Cu} d\ensuremath{-}\mathrm{O} 2p$ hybridization. From this we demonstrate that CuO is a charge-transfer gap insulator.