Khalaf Al-Zyadi Jabbar M, Kadhim Ammar A, Yao Kai-Lun
Department of Physics, College of Education for Pure Sciences, University of Basrah Iraq
School of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology Wuhan 430074 China.
RSC Adv. 2018 Jul 18;8(45):25653-25663. doi: 10.1039/c8ra02918k. eCollection 2018 Jul 16.
Recent studies have indicated that the quaternary Heusler alloy CoRuMnSi shows a half-metallic ferromagnetism (Kundu , , 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.
最近的研究表明，四元赫斯勒合金CoRuMnSi呈现出半金属铁磁性（昆杜，，7，（2017），1803）。通过基于密度泛函理论进行第一性原理研究，探索了四元赫斯勒合金CoRuMnSi的（111）、（110）和（001）表面以及与CdS（111）衬底的界面。计算表明，对于Si端接的（111）表面和次表面，半金属性得以保留，而在Co、Ru和Mn端接的（111）表面和次表面，体相CoRuMnSi中认可的半金属性被破坏。遗憾的是，表面态破坏了MnSi端接和CoRu端接的（001）表面及次表面的自旋向下通道中的能隙。值得注意的是，（110）表面和次表面具有近乎半金属性的性质以及高自旋极化率。基于自旋磁特性计算，表面和次表面原子的自旋磁矩大于和小于体相四元赫斯勒合金CoRuMnSi中的自旋磁矩。对于CoRuMnSi/CdS（111）界面，在Si - Cd和Si - S构型下，体相半金属性被破坏。
