First-principle study on the surface and interface properties of the half-metallic ferromagnet of rocksalt structural BaC

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	First-principle study on the surface and interface properties of the half-metallic ferromagnet of rocksalt structural BaC
	J. M. K. Al-Zyadi; G. Y. Gao; K. L. Yao
	2014
发表期刊	Computational Materials Science
ISSN	0927-0256
卷号	86 页码:140-143
摘要	Recent study showed that rocksalt BaC exhibits half-metallic ferromagnetism (Dong and Zhao, 2011). Here we use the first-principles calculations to investigate the electronic and magnetic properties of the BaC (001) and (111) surfaces and the interfaces with the SnSe (111) substrate. The obtained results reveal that the half-metallicity verified in bulk BaC is preserved at the (001) and (111) surfaces. Unfortunately, interfacial configuration shows that the half-metallicity of bulk rocksalt BaC is destroyed for all possible configurations of C-Se, C-Sn, Ba-Se, and Ba-Sn. Moreover, by computing the interface adhesion energies, we evaluate the interfacial adhesive strength for the four possible interfacial structures. We also discuss the changes of the atomic magnetic moments at the (001) and (111) surfaces and the interfaces layers with respect to the corresponding bulk values. (C) 2014 Elsevier B.V. All rights reserved.
部门归属	[al-zyadi, jabbar m. khalaf] univ basrah, coll educ, dept phys, basrah 6100, iraq. [gao, g. y. ; yao, kai-lun] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [gao, g. y. ; 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. ; al-zyadi, jmk (reprint author), univ basrah, coll educ, dept phys, basrah 6100, iraq. ; jabbar_alzyadi@yahoo.com ; klyao@mail.hust.edu.cn
关键词	Rocksalt Bac Half-metallicity Electronic Properties First-principles Calculations Prediction Ca Sr
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/72827
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. M. K. Al-Zyadi,G. Y. Gao,K. L. Yao. First-principle study on the surface and interface properties of the half-metallic ferromagnet of rocksalt structural BaC[J]. Computational Materials Science,2014,86:140-143.
APA	J. M. K. Al-Zyadi,G. Y. Gao,&K. L. Yao.(2014).First-principle study on the surface and interface properties of the half-metallic ferromagnet of rocksalt structural BaC.Computational Materials Science,86,140-143.
MLA	J. M. K. Al-Zyadi,et al."First-principle study on the surface and interface properties of the half-metallic ferromagnet of rocksalt structural BaC".Computational Materials Science 86(2014):140-143.