Electronic Structure and soft magnetic properties of Se/FeSiAl (110) films

V. CARDOZO SCHWINDT; J. S. ARDENGHI; P. BECHTHOLD; E. A. GONZÁLEZ; P. V. JASEN; A. JUAN; B. SETINA BATIC; M. JENKO

Antalya

Conferencia; ECOSS 30; 2014

Se adsorption on FeSiAl (110) films is studied using density functional theory (DFT). Selenium is adsorbed in a four fold Fe hollow on the surface with an energy value of -5.30 eV. Iron atoms in FeSiAl alloy present lower magnetic moment than the corresponding on Fe bcc, the presence of Se, modifies this parameter from 2.34 μ_B in the clean surface to 1.64 μB at 1 ML coverage. The density of states present a decrease in intensity near the Fermi level and contribution of Se states in the d band region between - 6 eV and -1.8 eV and a sharp peak at -13.1 eV from Se 4s, stabilized after adsorption. A strong Fe-Se bond is formed at expenses of the metallic bond at 2.386 A.