Surface magnetism of nickel(001), cobalt(001), and iron(001): An embedding Green function approach

Self-consistent spin-polarized surface embedded Green function (SEGF) calculations have been performed for the Ni(001), Co(001), and Fe(001) surfaces. Results are reported for three-layer slabs embedded onto the bulk crystals. The work functions, surface magnetic moments, and other electronic properties are compared with experiment and other theoretical work. The calculated Fe(001) work function is in good agreement with experiment and slab calculations, while the Ni(001) and Co(001) work functions are in fair agreement. Enhanced magnetic moments are obtained for the top layer of atoms, in agreement with experiment. Calculated surface states and surface resonance bands for each surface have been analyzed and compared with theoretical and experimental results.