Wave Functions for IrondBand

Abstract

The one-electron wave functions for the $d$ band of body-centered iron are examined and found to have significantly different character, depending on their energy location in the band. The bottom of the band is associated with diffuse wave functions, while the top is associated with more compact atomic-like functions. A smooth transition from one behavior to the other occurs as the energy is varied. This gives substantiation to recent descriptions of transition metals which have been based on "low $d$" assignments; here this is explained on the basis that a significant fraction of the $d$ electrons in a solid do not "look" like atomic $d$ electrons at all.