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

Results are presented of the first ab initio self-consistent spin-polarized energy-band study of a ferromagnetic transition-metal film [Ni(001)] that is thick enough (nine layers) to accurately determine the energy dispersion and spatial character of surface states and their effects on the surface spin polarization, surface magnetic moments, and average exchange splittings. Band structures and surface states, layer density of states, and charge and spin densities are presented and used to discuss a number of experiments. We find no evidence for magnetically "dead layers" on Ni(001) surfaces. The surface-layer magnetic spin moment is reduced by 20% from the center-layer magnetic moment (which has the bulk value) due to a majority-spin d-hole surface state at M̄ which lies just above the Fermi energy.