Self-Consistent Electronic-Structure Calculations for Interface Geometries

Abstract

ABSTRACTWe describe a technique for computing self-consistent electronic structures and total energies of planar defects, such as interfaces, which are embedded in an otherwise perfectcrystal. As in the Layer Korringa-Kohn-Rostoker approach, the solid is treated as a set of coupled layers of atoms, using Bloch's theorem to take advantage of the two-dimensional periodicity of the individual layers. The layers are coupled using the techniques of the Real-Space Multiple-Scattering Theory, avoiding artificial slab or supercell boundary conditions. A total-energy calculation on a Cu crystal, which has been split apart at a (111) plane, is used to illustrate the method.