ELECTRONIC-STRUCTURE AND SPIN-RESOLVED PHOTOEMISSION OF CU3AU(001)

A fully relativistic Green function formalism is applied to calculate the layer-, k(parallel-to)- and double group symmetry-resolved densities of states (DOS) and the spin-resolved normal photoemission intensities produced by normally incident circularly polarized light for the (001) surface of Cu3Au in its ordered phase. In the calculated photoemission spectra, a number of features can be ascribed to interband transitions in our simultaneously calculated bulk band structure. with a real self-energy correction of -0.45 eV for the lower and of 2.5 eV for the upper states. In addition, we identify seven features as due to surface states or surface resonances. A comparison with spin-resolved experimental data shows reasonable agreement with regard to existence, energy and preferential spin polarization (i.e. symmetry type of initial states) for most features.