Surface states, surface magnetization, and electron spin polarization: Fe(001)

Results are presented of an ab initio self-consistent spin-polarized energy-band study of a seven-layer ferromagnetic Fe(001) film to determine the energy dispersion and spatial character of surface states and their effects on the surface spin polarization, surface magnetic moment, and average exchange splitting. Band structures and surface states, layer density of states, and charge and spin densities are presented and used to discuss the surface effects in the interpretation of a number of experiments. A substantial enhancement of the surface-layer magnetic spin moment from its bulk value is found on Fe(001) which is in sharp contrast to the 20% reduction reported in our earlier study of a nine-layer Ni(001) film. Both of these results are consistent with available experimental information.