Local pseudopotential theory for transition metals

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.