Electronic structure and angle-resolved photoemission spectra of vicinalCu(111)surfaces via the one-step model

Abstract

The electronic structure of the $\mathrm{Cu}(332)$ and $\mathrm{Cu}(221)$ surfaces is obtained by the self-consistent screened Korringa-Kohn-Rostocker method. Angle-resolved photoemission spectroscopy (ARPES) spectra for the Shockley-type surface states at binding energies $\ensuremath{\leqslant}0.5\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$ are calculated within the one-step formalism and found to be in good agreement with experimental data. There is a parabolic band, asymmetrically displaced to the boundary of the surface Brillouin zone. We show that the asymmetry occurs only in the ARPES spectra, whereas the underlying surface band structure is symmetric and explain the asymmetry of the ARPES spectra by analyzing the surface state wave function.