Electronic density of states and the x-ray photoelectron spectra of the valence band of Cu-Pd alloys

Abstract

We present self-consistent-field Korringa-Kohn-Rostoker coherent-potential-approximation calculations of the electronic density of states of random ${\mathrm{Cu}}_{\mathrm{c}}$ ${\mathrm{Pd}}_{1\mathrm{-}\mathrm{c}}$ alloys. We find strong hybridization of the palladium d bands with the copper d bands over the entire concentration range. We do not obtain a palladium virtual bound state for the copper-rich alloys and therefore contradict the interpretation generally placed on valence-band x-ray photoelectron spectroscopy (XPS) spectra for Cu-Pd. Nevertheless, our first-principles calculations of the XPS spectra are in excellent agreement with recent measurements, and we discuss why this is so. Furthermore, we compare our density of states at the Fermi energy with specific-heat measurements.