SURFACE-EMBEDDED GREEN-FUNCTION METHOD FOR GENERAL SURFACES - APPLICATION TO AL(111)

The surface-embedded Green-function method has been successfully used to perform self-consistent calculations of the electronic structure of various metal surfaces. Although the method is quite general, the original implementation treats only surfaces having two-dimensional inversion symmetry. We have now modified the technique to remove this restriction. As a test, the electronic structure of Al(111) has been calculated. The calculated work function of 4.22 eV and the energy and dispersion of the calculated surface state/surface resonance bands along high-symmetry directions in the surface Brillouin zone are all in excellent agreement with experiment. Results are compared with other theoretical work.