The surface magnetization and electron concentration are calculated for a tight-binding, single-orbital model of a transition metal in the Hartree-Fock approximation, for a (111) surface in the f.c.c. structure and a (100) surface in a s.c. one. Local Green’s functions at the surface plane and in the bulk are expressed as continued fractions through the transfer matrix approach. Self-consistency plus constraints of local charge neutrality and equality of surface and bulk chemical potentials determine the surface intra-atomic HubbardUs and chemical shift Δe of surface orbitals. The self-consistent equations were solved graphically by recourse to the integrated density of states for bulk or surface. The method is applied to systems with parameters adequate for Ni and Fe.

Simplified theory of the surface properties of semi-infinite ferromagnetic metals

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Simplified theory of the surface properties of semi-infinite ferromagnetic metals