First-principle study of half-metallicity at the TiPo (001) surface and the TiPo/CdTe (001) interface

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	First-principle study of half-metallicity at the TiPo (001) surface and the TiPo/CdTe (001) interface
	J. M. K. Al-zyadi; G. Y. Gao; K. L. Yao
	2013
发表期刊	Thin Solid Films
ISSN	0040-6090
卷号	531 页码:266-270
摘要	First-principle calculations for the electronic and magnetic properties of the TiPo (001) surfaces and the interfaces with CdTe (001) substrate are reported here. It is shown that the half-metallicity confirmed in the bulk TiPo is preserved at both Ti- and Po-terminated (001) surfaces, while for the interface of TiPo/CdTe (001) only one interfacial shape shows half-metallicity. We also disclose that the atomic magnetic moments of the (001) surface and subsurface are greatly different from the bulk values. By computing the surface energy, we find that the Po-terminated (001) surface is more stable than the Ti-terminated (111) one. Moreover, by calculating the interface adhesion energies, we evaluate the interfacial adhesive strength for all the possible configurations of the TiPo/CdTe (001) interface. (C) 2013 Elsevier B.V. All rights reserved.
部门归属	[al-zyadi, jabbar m. khalaf ; gao, g. y. ; yao, kai-lun] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [al-zyadi, jabbar m. khalaf ; gao, g. y. ; yao, kai-lun] huazhong univ sci & technol, wuhan natl high magnet field ctr, wuhan 430074, peoples r china. [al-zyadi, jabbar m. khalaf] univ basrah, coll educ, dept phys, basrah 61001, iraq. [yao, kai-lun] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china. ; gao, gy (reprint author), huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. ; jabbar_alzyadi@yahoo.com ; guoying_gao@mail.hust.edu.cn
关键词	First-principle Calculations Half-metallicity Tipo Surface And Interface Spin Polarization
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/321006/71137
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 of half-metallicity at the TiPo (001) surface and the TiPo/CdTe (001) interface[J]. Thin Solid Films,2013,531:266-270.
APA	J. M. K. Al-zyadi,G. Y. Gao,&K. L. Yao.(2013).First-principle study of half-metallicity at the TiPo (001) surface and the TiPo/CdTe (001) interface.Thin Solid Films,531,266-270.
MLA	J. M. K. Al-zyadi,et al."First-principle study of half-metallicity at the TiPo (001) surface and the TiPo/CdTe (001) interface".Thin Solid Films 531(2013):266-270.