An embedding approach for surface calculations

Abstract

A new method of determining surface electronic structure is described in which the surface atomic layers are embedded on to a semi-infinite substrate. An embedding potential, derived from the bulk Green function, is added to the Hamiltonian for the surface region, which can then be resolved by conventional surface band-structure techniques such as the LAPW method used here. Results are presented for Al (100) and Ni (001), illustrating the way that the embedding potential produces the true surface density of states rather than the discrete states of the usual slab calculations.