Self-consistent electronic structure of the Mo(112) surface

Abstract

The band structure and density of states for the Mo(112) surface have been calculated by the film-linear-augmented-plane-wave method using a muffin-tin potential for the seven-layer slab. At the center of the two-dimensional Brillouin zone, highly localized surface states are found at 1.3 and −0.7 eV. For the topmost surface layer, the local density of states shows two peaks at −0.7 and −1.6 eV below E F. Fermi level crossing by surface resonance bands is found along high-symmetry lines in the surface Brillouin zone. Such a behavior of the bands is suggested to facilitate a development of the linear structures of adsorbed atoms caused by indirect lateral interaction.