The band theory of Korringa, Kohn, and Rostoker (KKR) based on the Green-function method is extended to space-filling potentials. A numerical test using the Mathieu potential shows good convergence for the bands up to 1.5 Ry with l≤4 included in the angular-momentum expansion for the wave functions. Our results strongly support the applicability of the full-potential KKR to bulk electronic-structure problems.

• Received 8 August 1990

DOI:https://doi.org/10.1103/PhysRevB.42.10976