THE ELECTRONIC-STRUCTURE OF ORDERED CU3AU(001)

The electronic structure of the (001) face of ordered Cu3Au was studied using synchrotron radiation at BESSY, in the photon energy range 22-80 eV. The Cu 3 d-derived bands in Cu3Au look like the folded d-bands of fcc Cu metal. Three Au 5 d-derived bands were observed at 5.0, 6.1 and 7.0 eV below the Fermi level, which showed no dispersion with change in photon energy. The Cu 3 d- and the Au 5 d-derived bands are found to be separated in energy. We have calculated self-consistent energy bands along the (001) direction using the fully relativistic LMTO method. Comparison of these bands with those experimentally determined shows good agreement. From the calculated bands along Γ-X the direction dependent densities of states were determined, which give a consistent account for the non-dispersive Au-bands. © 1990 Springer-Verlag.