Ab initio investigation of half-metal state in zinc-blende MnSn and MnC

被引：8
|
作者：
Li, Jia [1 ]
Li, Yangxian [1 ]
Dai, Xuefang [1 ]
Liu, Heyan [1 ]
Yu, Xiao [1 ]
机构：
[1] Hebei Univ Technol, Sch Mat Sci & Engn, Tianjin 300130, Peoples R China
来源：
PHYSICA B-CONDENSED MATTER | 2008年 / 403卷 / 13-16期
关键词：
half-metallic ferromagnetism; band structure; first principle;
D O I：
10.1016/j.physb.2008.01.007
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The electronic structure and ferromagnetism. of zinc-blende (ZB) structured MnSn and MnC are investigated by the first-principles calculations within the plane-wave pseudopotential method (PWPP). We predict ZB MnSn to be a true half-metallic ferromagnet with a magnetic moment of 3-0 mu(B) per formula unit (f.u.) at the equilibrium lattice constant. We also find ZB MnC exhibits half-metallic ferromagnetism by a 5% compression with respect to the equilibrium lattice constant with a moment of 10 mu(B) per f.u.. The origin and nature of gap for the two compounds are analyzed according to the calculated band structures and densities of state (DOS). (C) 2008 Elsevier B.V. All rights reserved.
引用
收藏
页码：2473 / 2476
页数：4
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