The importance of asphericity of potential and charge transfer at a surface : ab initio self-consistent calculations for Ni(001)

Abstract

Ab initio optimum local orbital calculations of the surface local density of states for Xi(001) are presented. The importance of the effect of asphericity of the potential at the surface is emphasized. Charge transfer is included self-consistently in the derivation of the potential. Orbital local densities of states for the bulk, surface and subsurface layers are discussed.