KKR-ASA method in exact exchange-potential band-structure calculations.

Abstract

We present a method of electronic band-structure calculation which incorporates the exact Kohn-Sham density-functional exchange (EXX) potential approach with the Korringa-Kohn-Rostoker (KKR) method in the atomic-sphere approximation (ASA). It takes full account of the energy dependence of the radial functions, and hence, provides more accurate treatment in principle than our previous one based on the linearized muffin-tin orbital method [Phys. Rev. Lett. 74, 2989 (1995)]. In this method, we treat C, Si, Ge, MgO, CaO, and MnO (Antiferro-II), which were previously studied in the framework of the linear-muffin-tin orbital method with EXX. The results are basically in agreement with the old ones, though small differences produce non-negligible effects on the results. Some numerical points as well as the strict formulation of KKR in the ASA are discussed. \textcopyright{} 1996 The American Physical Society.