Density functional study on ferromagnetism in (Al, Fe)-codoped 4H-SiC

被引：17
|
作者：
Lin, Long [1 ,2 ]
Zhang, Zhihua [1 ]
Tao, Hualong [1 ]
He, Ming [1 ]
Huang, Guoliang [1 ]
Song, Bo [3 ]
机构：
[1] Dalian Jiaotong Univ, Liaoning Key Mat Lab Railway, Sch Mat Sci & Engn, Dalian 116028, Liaoning Provin, Peoples R China
[2] Henan Polytech Univ, Sch Math & Informat, Jiaozuo City 454003, Henan Province, Peoples R China
[3] Harbin Inst Technol, Acad Fundamental & Interdisciplinary Sci, Harbin 150080, Peoples R China
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2014年 / 87卷
基金：
中国国家自然科学基金;
关键词：
First principles; (AlFe) codoped 4H-SiC; Electronic structures; Magnetic moment; ZNO;
D O I：
10.1016/j.commatsci.2014.01.038
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The electronic structure and magnetic properties of (Al, Fe) codoped 4H-SiC have been systematically studied by first principles calculations. The most energetically favorable structures in fourteen possible atomic geometries with deferent Al-Fe bondings were determined. Al dopant alone does not introduce any spin-polarization, whereas (Al, Fe) codoped 4H-SiC can induce spin-polarization. The local magnetic moment in (Al, Fe) codoped 4H-SiC is mainly contributed by Fe-3d orbitals. Ferromagnetism order is the preferred ground state and the interaction between the local moments is activated through holes induced by Fe doping via a Fe: 3d-C: 2p-Fe: 3d coupling chain in short Fe-Fe separations. (C) 2014 Elsevier B. V. All rights reserved.
引用
收藏
页码：72 / 75
页数：4
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