Tight-Binding Calculation of3dBands of Fe with and without Spin-Orbit Coupling

Abstract

The electronic structure of the $3d$ band in Fe is calculated in the tight-binding approximation; the energy values in the Brillouin zone and the density-of-states curve are evaluated. A comparison with other theoretical results suggests that the approximations and hypotheses used do not influence the results markedly; a comparison with the results previously obtained with the same method for Cr does not support the rigid-band hypothesis. The spin-orbit interaction matrix is reported for a general direction of magnetization, and the effect of spin-orbit coupling on the structure of bcc transition metals is investigated.