Screened full-potential KKR calculations for transition metals, based on the generalized-gradient approximation

Abstract The screened full-potential Korringa–Kohn–Rostoker (SFPKKR) band-structure calculation method, developed by the Julich group, may be one of the most efficient methods for the study of structural, electronic, and magnetic properties of large systems. We show the accuracy of the SFPKKR method combined with the generalized-gradient approximation of density-functional theory. The present calculations reproduce the ground-state structure of Fe as well as the sequence of crystal structures through the 4d transition metal series (HCP–BCC–HCP–FCC).