Unoccupied electronic states of CuO: An oxygen 1<i>s</i>x-ray-absorption spectroscopy investigation

Abstract

In this article we compare the experimental O 1s x-ray-absorption (XAS) spectrum of CuO with the results of an augmented-localized-spherical-wave (ALSW) calculation with an extended basis set. By extending the basis set in the calculation, we obtain a good overall agreement between experiment and the O 2p unoccupied density of states. Discrepancies in the predicted energy position and intensity of the sharp leading feature in the XAS spectrum are briefly discussed in terms of the core-hole potential, self-energies, and hybridization.