Self-consistent relativistic band structure of the noble metals

Abstract

The authors present results of relativistic band structure calculations for the noble metals Cu, Ag and Au. Particular effort was focused on good-quality self-consistent charge densities and on well converged excited bands (up to 30 eV above the Fermi level) to serve present needs of photoemission analysis within that energy regime. The calculations rest on Kohn-Sham-type relativistic one-particle equations with a local exchange-correlation potential either of the form derived by Hedin and Lundqvist (1971) or to the Xalpha form suggested by Slater. In using the latter potential best agreement with the experiments could be obtained by assigning alpha the values 0.70, 0.82 and 0.85 for Cu, Ag and Au, respectively. Self-consistency effects caused by relaxation of the core states were accounted for fully. The authors' findings do not support results of recent (differently performed) calculations by other authors, using the same (or similar) one-particle equations, who generally obtain d bands which are bound too weakly and whose widths come out too large. In contrast, they even find good agreement with spin-orbit effects observed in the photoemission spectra of Cu.