Multiple scattering by non-muffin-tin potentials

Abstract

Multiple scattering theory (MST) is a powerful and widely used technique for the study of electronic structure. The traditional use of the 'muffine-tin' approximation within MST has severely limited its use in loosely packed structures, tetrahedrally coordinated covalently bonded materials in particular. The authors present a generalized form of MST appropriate to arbitrary local potentials and demonstrate the method's tractability by calculating the energy bands of a realistic model of crystalline silicon.