1212.1781 (N. Gonzalez Szwacki et al.)

Ab initio studies of Co2FeAl1-xSix Heusler alloys    [PDF]

N. Gonzalez Szwacki, Jacek A. Majewski

We present results of extensive theoretical studies of Co2FeAl1-xSix Heusler alloys, which have been performed in the framework of density functional theory employing the all-electron full-potential linearized augmented plane-wave scheme. It is shown that the Si-rich alloys are more resistive to structural disorder and as a consequence Si stabilizes the L21 structure. Si alloying changes position of the Fermi level, pushing it into the gap of the minority spin-band. It is also shown that the hyperfine field on Co nuclei increases with the Si concentration, and this increase originates mostly from the changes in the electronic density of the valence electrons.

View original: http://arxiv.org/abs/1212.1781