Relativistic Band Structure of Gold

Abstract

The electronic band structure of metallic gold has been calculated using a relativistic form of the Korringa-Kohn-Rostoker method, including a four-component spinor wave function and the full Dirac central-field Hamiltonian. The bands are compared with those of Schlosser's nonrelativistic calculation, using the same muffin-tin potential. The derived cross-sectional areas of the Fermi surface are in general agreement with Schoenberg's de Hass-van Alphen measurements. The allowed dipole transitions are used to interpret the optical measurements by Beaglehole. The peaks in the imaginary part of the dielectric constant being about 1 eV higher than our calculated band gaps, we conjecture that indirect transitions play an important role.