Ab initio studies of Co2FeAl1-xSix Heusler alloys

作者：Szwacki N Gonzalez; Majewski Jacek A

来源：Journal of Magnetism and Magnetic Materials, 2016, 409: 62-65.

DOI：10.1016/j.jmmm.2016.02.031

• Ab initio calculations
• Heusler alloys
• Half metallic ferromagnets
• Spintronics

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 L2(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.

• 出版日期2016-7-1