First-principles study on the (111) surface of half-metallic rocksalt VPo

被引:16
作者
Al-zyadi, Jabbar M. Khalaf [1 ,2 ,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, Coll Educ, Dept Phys, Basrah, Iraq
[4] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
关键词
Electronic band structure; Magnetic properties; Half-metallic ferromagnetism; First-principles calculation; FERROMAGNETISM; STABILITY; CR; TEMPERATURE;
D O I
10.1016/j.ssc.2012.04.016
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
In this work, we have probed the structural, electronic, and magnetic properties of the (111) surface of rocksalt (RS) VPo. The first-principles full-potential linearized augmented plane-wave method is used. Bulk VPo is found to be a half-metallic ferromagnet at equilibrium lattice constant (0.59 nm) with a total spin magnetic moment of 3.0 mu(B) per formula unit. At the same equilibrium lattice constant, the V-terminated (111) surface preserves the half-metallic characteristics of the bulk VPo, however, the surface states destroy the gap in the minority spin band of the Po-terminated (111) surface. We also discuss the surface stability. (C) 2012 Elsevier Ltd. All rights reserved.
引用
收藏
页码:1244 / 1248
页数:5
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