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Surface half-metallicity of half-Heusler compound FeCrSe and interface half-metallicity of FeCrSe/GaP
Al-zyadi, Jabbar M. Khalaf; Jolan, Mudhahir H.; Yao, Kai-Lun; jabbar_alzyadi@yahoo.com; klyao@mail.hust.edu.cn
2016
发表期刊JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
ISSN0304-8853
卷号403页码:8-13
摘要Recent studies showed that half-Heusler FeCrSe exhibits half-metallic ferromagnetism (Huang et al. [20]). In this paper, we investigate extensively the electronic, magnetic, and half-metallic properties of the half-Heusler alloy FeCrSe (111) and (001) surfaces and the interface with GaP (111) substrate by using the first-principles calculations within the density functional theory. The atomic density of states demonstrates that the half-me tallicity verified in the bulk FeCrSe is maintained at the CrSe-terminated (001) and Se-terminated (111) surfaces, but lost at both Cr- and Fe-terminated (111) surfaces and the Fe-terminated (001) surface. Alternatively, for the interface of FeCrSe/GaP (111), the bulk half-metallicity is destroyed at Se-P configuration while Se-Ga interface and subinterface show nearly 100% spin polarization. Moreover, the calculated interfacial adhesion energies exhibit that Se-Ga shape is more stable than the Se-P one. The calculated magnetic moments of Se, Ga at the Se-Ga (111) interface and Pat the Se-P (111) interface increase with respect to the corresponding bulk values while the atomic magnetic moment of Se atom at the Se-P (111) interface decreases. We also notice that the magnetic moments of subinterface Fe at both Se-Ga and Se-P (111) interfaces decrease compared to the bulk values. (C) 2015 Elsevier B.V. All rights reserved.
部门归属[al-zyadi, jabbar m. khalaf ; jolan, mudhahir h.] univ basrah, coll educ pure sci, dept phys, basrah, iraq ; [yao, kai-lun] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china ; [yao, kai-lun] huazhong univ sci & technol, wuhan natl high magnet field ctr, wuhan 430074, peoples r china ; [yao, kai-lun] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china
关键词Surface And Interface Half-heusler Alloy First-principles Calculations Half-metallic
收录类别sci
语种英语
文献类型期刊论文
条目标识符http://ir.imr.ac.cn/handle/321006/75155
专题中国科学院金属研究所
通讯作者jabbar_alzyadi@yahoo.com; klyao@mail.hust.edu.cn
推荐引用方式
GB/T 7714
Al-zyadi, Jabbar M. Khalaf,Jolan, Mudhahir H.,Yao, Kai-Lun,et al. Surface half-metallicity of half-Heusler compound FeCrSe and interface half-metallicity of FeCrSe/GaP[J]. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,2016,403:8-13.
APA Al-zyadi, Jabbar M. Khalaf,Jolan, Mudhahir H.,Yao, Kai-Lun,jabbar_alzyadi@yahoo.com,&klyao@mail.hust.edu.cn.(2016).Surface half-metallicity of half-Heusler compound FeCrSe and interface half-metallicity of FeCrSe/GaP.JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,403,8-13.
MLA Al-zyadi, Jabbar M. Khalaf,et al."Surface half-metallicity of half-Heusler compound FeCrSe and interface half-metallicity of FeCrSe/GaP".JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 403(2016):8-13.
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