SELF-CONSISTENT ELECTRONIC-STRUCTURE OF THE MO(112) SURFACE

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 t wo-dimensional Brillouin zone, highly localized surface stales are fou nd at 1.3 and -0.7 eV. For the topmost surface layer, the local densit y of states shows two peaks at -0.7 and -1.6 eV below E-p. Fermi level crossing by surface resonance bands is found along high-symmetry lint s in the surface Brillouin zone. Such a behavior of the bands is sugge sted to facilitate a development of the linear structures of adsorbed atoms caused by indirect lateral interaction. (C) 1997 Elsevier Scienc e B.V.