Electronic structure and x-ray near-edge core spectra ofCu2O

Abstract

A new tight-binding band structure of ${\mathrm{Cu}}_2$O is presented from a fit to the valence-band density of states and low-energy band gaps. The depths of core excitons and the near-edge structure of the O $K$ edge are calculated using the $Z+1\mathrm{}$ approximation to the core-hole potential and the local density of states of the excited atom. The chemical trends of its impurity levels are predicted and partial densities of states are found.