Bands versus bonds in electronic-structure theory of metal oxides: Application to luminescence of copper in zinc oxide

Abstract

The fundamental issue of ‘‘bands versus bonds’’ in metal oxides is addressed through the direct comparison of results from scattered-wave cluster-molecular-orbital and augmented-spherical-wave band-structure calculations for zinc oxide and copper-impurity systems therein. It is shown that there is a close correspondence between the two types of calculations, both in regard to pure zinc oxide and the copper-impurity systems. The results lead to a coherent understanding of the luminescence of copper in zinc oxide.