Multiple-scattering solutions to the Schrödinger equation for semi-infinite layered materials

Abstract

The electronic structure of a layered system, such as a bulk, its surface, or internal interface, is formulated solely in terms of the angular-momentum matrix elements of the isolated layer scattering operators and structural Green's functions that couple the layers together. In contrast to the traditional layer-doubling technique, based on plane-wave expansions, the scattering matrix of the semi-infinite solid is constructed from the solution of a self-consistent equation using the real-space multiple-scattering theory approach. Results of calculations using this new technique are presented and compared with those based on layer coupling with plane-wave expansions.