Surface electronic structure: Embedded self-consistent calculations

Abstract

A new, self-consistent, full-potential method of determining surface electronic structure is described in which the surface atomic layers are embedded onto a semi-infinite substrate. An embedding potential, derived from the substrate Green function, is added to the Hamiltonian for the surface region, which can then be solved by conventional surface band-structure techniques—such as the linear augmented-plane-wave (LAPW) method used here. The resulting method has the accuracy of the full-potential LAPW method, without the disadvantages associated with the slab and slab-superlattice geometries. Results are presented for Al(001) and Ni(001) surfaces.