Abstract
A fully relativistic Green function formalism is applied to calculate the layer-, k/sub ///- 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 the authors 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, the authors 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.
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