The half-metallic characteristics of the (001) surface of zinc-blende TiTe

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	The half-metallic characteristics of the (001) surface of zinc-blende TiTe
	J. M. K. Al-zyadi; R. M. Samuel; G. Y. Gao; K. L. Yao
	2013
发表期刊	Journal of Magnetism and Magnetic Materials
ISSN	0304-8853
卷号	346 页码:166-170
摘要	In this paper, we employ the first-principles full-potential linearized augmented plane-wave method, which is based on the density functional theory to investigate the structural, electronic, and magnetic properties of the bulk and (001) surface of zinc-blende (ZB) TiTe. The bulk ZB TiTe is found to be a half-metallic ferromagnet at an equilibrium lattice constant of (6.41 angstrom). At the similar equilibrium lattice constant, the half-metallicity verified in the bulk TiTe, it is maintained at both Ti(Te)-terminated (001) surfaces and subsurfaces. Furthermore, by calculating the atomic magnetic moment, we find that the magnetic moment increases at the surface, but decreases at the subsurface. In addition, we evaluate the surface stability and found that the Te-terminated (001) surface is energetically more stable than the Ti-terminated (001) surface. (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 ; samuel, ronnie m.] univ basrah, dept phys, coll educ, basrah 6100, iraq. [yao, kai-lun] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china. ; yao, kl (reprint author), huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. ; jabbar_alzyadi@yahoo.com ; klyao@mail.hust.edu.cn
关键词	Zb Tite Half-metallicity Electronic Property First-principle Calculations Molecular-beam Epitaxy Electronic-structure Ferromagnetism 1st-principles
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/321006/71139
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,R. M. Samuel,G. Y. Gao,et al. The half-metallic characteristics of the (001) surface of zinc-blende TiTe[J]. Journal of Magnetism and Magnetic Materials,2013,346:166-170.
APA	J. M. K. Al-zyadi,R. M. Samuel,G. Y. Gao,&K. L. Yao.(2013).The half-metallic characteristics of the (001) surface of zinc-blende TiTe.Journal of Magnetism and Magnetic Materials,346,166-170.
MLA	J. M. K. Al-zyadi,et al."The half-metallic characteristics of the (001) surface of zinc-blende TiTe".Journal of Magnetism and Magnetic Materials 346(2013):166-170.