Electron States in Ferromagnetic Iron. II. Wave-Function Properties

Abstract

The wave functions produced by a new band calculation for ferromagnetic iron are examined by computing from them charge and spin densities both at the nuclear position and at other positions throughout the unit cell. Excellent agreement is achieved between the measurable experimental and theoretical quantities, namely, charge and spin densities, the isomer shift, and the hyperfine field. It is shown that the earlier interpretation of neutron-diffraction data and the pressure dependence of the hyperfine field in favor of a negative polarization of the $4s$ states is not soundly based. From our consideration of the band contribution to the hyperfine field, the $4s$ electrons are found to be positively polarized.