Electronic band structure calculations on thin films of the L2₁ full Heusler alloys X₂YSi (X, Y = Mn, Fe, and Co): Toward spintronic materials

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• 作者：Hirotoshi Mori^a ; ^{mori.hirotoshi@ocha.ac.jp} ; Yosuke Odahara^b ; Daisuke Shigyo^b ; Tsuyoshi Yoshitake^b ; Eisaku Miyoshi^b
• 关键词：Spintronic material ; L21 full Heusler alloys ; Electronic structure ; Density functional theory ; Half-metallic thin films ; (111) multilayer ; Thickness ; Group theory
• 刊名：Thin Solid Films
• 出版年：2012
• 期刊代码：78_00406090
• 类别：ph
• 出版时间：31 May, 2012
• 卷：520
• 期：15
• 页码：4979-4983
• 文件大小：814 K

摘要

To design half-metallic materials in thin film form for spintronic devices, the electronic structures of full Heusler alloys (Mn₂FeSi, Fe₂MnSi, Fe₂FeSi, Fe₂CoSi, and Co₂FeSi) with an L2₁ structure have been investigated using density functional theory calculations with Gaussian-type functions in a periodic boundary condition. Considering the metal composition, layer thickness, and orbital symmetries, a 5-layered Co₂FeSi thin film, whose surface consists of a Si layer, was found to have stable half-metallic nature with a band gap of ca. 0.6 eV in the minority spin state. Using the group theory, the difference between electronic structures in bulk and thin film conditions was discussed.