$Ab~initio$ studies of Co$_2$FeAl$_{1-x}$Si$_x$ Heusler alloys

N. Gonzalez Szwacki; Jacek A. Majewski

doi:10.1016/j.jmmm.2016.02.031

paper

$A b ini t i o$ studies of Co $_{2}$ FeAl $_{1 - x}$ Si $_{x}$ Heusler alloys

arXiv:1212.1781 · doi:10.1016/j.jmmm.2016.02.031

Abstract

We present results of extensive theoretical studies of Co $_{2}$ FeAl $_{1 - x}$ Si $_{x}$ 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 $L 2_{1}$ 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.

4 pages, 4 figures

Ab initio studies of Co2​FeAl1−x​Six​ Heusler alloys

Abstract

References in corpus (3)

$A b ini t i o$ studies of Co $_{2}$ FeAl $_{1 - x}$ Si $_{x}$ Heusler alloys