The electronic structure and magnetic properties of (100) surface of TiFe alloy

Ab initio self-consistent spin-polarized FLAPW calculations of the electronic structure of the FeTi (100) surface have been performed. The seven-layer symmetrical film with the surface layer formed by atoms of Fe was considered. The data on distribution of electronic charge and spin density in the unit cell, total local and partial densities of states are presented. A high density of states in the first layer for spin-down electrons due to highly localized surface states at Fermi level has been obtained The calculated value of work function is 4.46 eV. The magnetic moment of the surface layer is 2.41 mu(B) and rapidly falls off to the center of the film. The magnetic moments on Ti atoms are negative. (C) 1997 Elsevier Science Ltd.