Abstract
AbstractThe electronic structure and magnetic properties of bulk and surface of α‐Fe are studied by a SCF‐LCAO‐MO method within the local density functional theory. The enhancement of surface magnetic moment is observed and attributed to the decrease of overlaps of atomic orbitals on the surface, which is related to the coordination number and the occupation of localized antibonding orbitals near the Fermi level. The vacancies on the surface are found to increase the magnetic moment of the adjacent atom.
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