Calculation of electronic properties of the (100) surface of Fe including overlap interactions

Abstract

We present results for several layer-dependent properties of the (100) surface of Fe (e.g., local magnetic moments, s, p, and d charge transfer). These were obtained by calculating the spin-polarized charge distribution selfconsistently by using a tight-binding Hubbard-like Hamiltonian in the unrestricted Hartree-Fock approximation. The role of the overlap interactions resulting from the non-orthogonality of the basis set of atomic-like orbitais is discussed. Our results are in good agreement with first principles calculations. Preliminary results for the (100) surface of Ni are also briefly discussed.