Self-consistent linearized-augmented-plane-wave-method determination of electronic structure and surface states on Al(111)

Abstract

The self-consistent linearized-augmented-plane-wave method of Krakauer, Posternak, and Freeman for treating the electronic structure of thin films has been generalized to treat (111) films of cubic crystals and applied to the determination of the electronic structure and surface states of a nine-layer Al(111) film. Results presented include a work function in good agreement with experiment, layered projected density of states, layer by layer integrated charge densities, film normal direction planar charge densities, and surface-state charge densities. We find surface states at $\overline{K}$ (found earlier in a pseudopotential study by Chelikowsky et al.) and another set near 3/4 $\overline{\ensuremath{\Gamma}}\overline{M}$ in very good agreement with the position and the $\overline{k}$ dispersion observed in the photoemission experiments of Hansson and Flodstrom.