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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
Source PublicationJournal of Magnetism and Magnetic Materials
ISSN0304-8853
Volume346Pages:166-170
AbstractIn 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.
description.department[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
KeywordZb Tite Half-metallicity Electronic Property First-principle Calculations Molecular-beam Epitaxy Electronic-structure Ferromagnetism 1st-principles
URL查看原文
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/71139
Collection中国科学院金属研究所
Recommended Citation
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.
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