Influence of disorder on electronic structure and magnetic properties in Fe-rich Fe–Si alloys

Abstract

We present the results of ab initio calculations of the spin-polarized electronic structure of disordered bcc and fcc Fe1−xSix alloys from dilute solid solutions of Si on iron up to FeSi intermetallic compound composition (x=0.01..0.5) and ordered intermetallic phases FeSi in B20 structure and Fe3Si in DO3 structure. The self-consistent calculations were performed with the coherent potential approximation within the Korringa–Kohn–Rostoker method (KKR–CPA) for disordered case and by using the tight-binding linear muffin–tin orbital (TB LMTO) method for intermetallic compounds. In the last case the supercell approach has been utilized in order to take into account the structural defects for this ordered phase. In particular, we have performed a series of calculations in the BCC Fe1−xSix alloys with x=0.01, 0.015, 0.1, 0.15, 0.25.