Photoemission from Au{111} and {110}. Temperature effects

Abstract

Full zone band structures of gold have been calculated for three lattice constants by means of the relativistic augmented-plane-wave method. The results are used in an analysis of recent high-resolution symmetry-oriented normal photoemission data (Heiman and Neddermeyer). For those elements of structure which can be interpreted as bulk direct contributions we find temperature shifts in the spectral positions in agreement with the experiment. Comparison of absolute spectral positions suggests that the $d$-band complex in the calculation should be down-shifted by 0.38 eV relative to the Fermi level in order to provide a match to the experiment. Such a shift does not seem compatible with the analysis of optical data. The features in the photoemission data which are classified as being due to "surface emission" differ from the bulk calculation with respect to spectral position as well as temperature coefficient.