Ab initio studies of Co2FeAl1-xSix Heusler alloys

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

卷:409

Article

Szwacki, N. Gonzalez¹  Majewski, Jacek A.¹ 

[1] Univ Warsaw, Inst Theoret Phys, Fac Phys, Ul Pasteura 5, PL-02093 Warsaw, Poland

关键词: Ab initio calculations;    Heusler alloys;    Half metallic ferromagnets;    Spintronics;   

DOI  :  10.1016/j.jmmm.2016.02.031

来源: Elsevier

【 摘 要 】

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. (C) 2016 Elsevier B.V. All rights reserved.

【 授权许可】

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