Local pseudopotential theory for transition metals

Abstract

A simple local-pseudopotential formalism capable of describing $d$-band metals is introduced. The theory involves a straightforward method for generating a local pseudopotential for both valence and outermost-core-shell electrons. Niobium is used as a prototype to demonstrate the applicability of this method. Excellent agreement with nonlocal self-consistent pseudopotential and augmented-plane-wave band structures is obtained using a modest number of plane waves. The electronic density of states and core $4p$ absorption spectra are calculated. Two regions of distinctly different electronic character in the density of states could be demonstrated.