Energy Bands for the Iron Transition Series

Abstract

Preliminary energy-band calculations for elements of the iron transition series have been completed using the augmented plane-wave method. The results include plots of energy as a function of wave vector along a line of symmetry for elements crystallizing in the face-centered cubic (Ar, Co, Ni, Cu), body-centered cubic (V, Cr, Fe), and hexagonal close packed (Ti, Zn) structures. These results indicate the presence of systematic trends in the band structures for the various elements and provide some justification for the application of the rigid band model to transition metals and their alloys.