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

被引：16

作者：

Al-zyadi, Jabbar M. Khalaf ^{[1
,2
,3
]}

Samuel, Ronnie M. ^{[3
]}

Gao, G. Y. ^{[1
,2
]}

Yao, Kai-Lun ^{[1
,2
,4
]}

机构：

[1] Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China

[2] Huazhong Univ Sci & Technol, Wuhan Natl High Magnet Field Ctr, Wuhan 430074, Peoples R China

[3] Univ Basrah, Dept Phys, Coll Educ, Basrah 6100, Iraq

[4] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2013年 / 346卷

关键词：

ZB TiTe; Half-metallicity; Electronic property; First-principle calculations; MOLECULAR-BEAM EPITAXY; ELECTRONIC-STRUCTURE; FERROMAGNETISM; 1ST-PRINCIPLES;

D O I：

10.1016/j.jmmm.2013.07.032

中图分类号：

T [工业技术];

学科分类号：

08 ;

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.

引用

页码：166 / 170

页数：5

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