Self-Consistent Band Calculations for Iron in Paramagnetic and Ferromagnetic States

Abstract

Self-consistent band calculations are carried out for iron in paramagnetic and ferromagnetic states. Wave functions are expanded in terms of a set of functions constructed by the modified tight-binding method and the orthogo-nalized-plane-wave method. The modified Slater's approximation is adopted for the exchange term of the crystal potential. Wave functions and crystal potentials are determined self-consistently by an iteration method. Band structures, density of states curves and the Fermi surfaces are obtained and compared with previously reported results.