Half-metallicity of the (001), (111) and (110) surfaces of CoRuMnSi and interface half-metallicity of CoRuMnSi/CdS,RSC Advances

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Half-metallicity of the (001), (111) and (110) surfaces of CoRuMnSi and interface half-metallicity of CoRuMnSi/CdS
RSC Advances ( IF 3.9 ) Pub Date : 2018-07-18 00:00:00 , DOI: 10.1039/c8ra02918k
Jabbar M Khalaf Al-Zyadi ₁ , Ammar A Kadhim ₁ , Kai-Lun Yao _{2,

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Affiliation

Recent studies have indicated that the quaternary Heusler alloy CoRuMnSi shows a half-metallic ferromagnetism (Kundu et al., Sci. Rep., 7, (2017), 1803). The (111), (110), and (001) surfaces and the interfaces with CdS (111) substrate of the quaternary Heusler alloy CoRuMnSi were explored by carrying out a first-principles investigation based on a density functional theory. Calculations showed that the half metallicity can be preserved for the Si-terminated (111) surface and subsurface while the half-metallicity approved in the bulk CoRuMnSi is destroyed at Co, Ru, and Mn-terminations (111) surfaces and subsurfaces. Regrettably, the surface states ruin the gap in the spin-down channel at both MnSi- and CoRu-terminated (001) surfaces and subsurfaces. Remarkably, the (110) surfaces and subsurfaces have a nearly half-metallicity property with a high spin polarization. Based on spin magnetic character calculations, the spin magnetic moments of surface and subsurface atoms are larger and smaller than those in the bulk quaternary Heusler alloy CoRuMnSi. For the interface of CoRuMnSi/CdS (111), the bulk half-metallicity is destroyed at Si–Cd and Si–S configurations.

中文翻译：

CoRuMnSi的(001)、(111)和(110)表面的半金属度和CoRuMnSi/CdS的界面半金属度

最近的研究表明，四元 Heusler 合金 CoRuMnSi 显示出半金属铁磁性（Kundu等人，Sci. Rep., 7, (2017), 1803)。通过基于密度泛函理论的第一性原理研究探索了四元Heusler合金CoRuMnSi的(111)、(110)和(001)表面以及与CdS(111)衬底的界面。计算表明，Si 封端 (111) 表面和亚表面可以保留半金属丰度，而 CoRuMnSi 体中批准的半金属丰度在 Co、Ru 和 Mn 封端 (111) 表面和亚表面处被破坏。遗憾的是，表面状态破坏了 MnSi 和 CoRu 终止的 (001) 表面和亚表面处的自旋向下通道中的间隙。值得注意的是，（110）表面和亚表面具有近乎半金属性和高自旋极化。基于自旋磁特性计算，表面和次表面原子的自旋磁矩比块状四元 Heusler 合金 CoRuMnSi 大和小。对于 CoRuMnSi/CdS (111) 的界面，在 Si-Cd 和 Si-S 配置下，体半金属性被破坏。

更新日期：2018-07-18

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