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

页码：72 / 75

页数：4

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