Relativistic electron band structure of gold

Abstract

The electron band structure of gold has been calculated by the relativistic augmented plane wave (RAPW) method. Muffin-tin potentials constructed from Dirac-Slater atomic charge densities and relativistic Hartree-Fock atomic wave functions with various crystal Slater exchange factors A = 1, 5/6 and 2/3 have been studied in a search for the best muffin-tin potential using as criteria optical energy transitions and dimensions of the Fermi surface. The best potential was that based on the Dirac-Slater charge densities with A = 19/24 and this has been used to calculate the full energy bands, the density of states and the Fermi surface. Comparison with non-relativistic energy bands, and experimental results for optical energy transitions and the Fermi surface show, overall, good agreement with experiment, much better than for non-relativistic calculations. Most of the experimental absorption peaks have been interpreted successfully in terms of direct inter-band transitions. An energy transition from the d bands to the Fermi level near X occurring at an energy lower than the absorption band edge has been found which gives a possible interpretation of an absorption centre reported by experiment