Studies of magnetic interactions in Mn-doped β-Ga2O3 from first-principles calculations

被引：34
|
作者：
Pei, Guangqing [1 ,2 ]
Xia, Changtai [1 ]
Dong, Yongjun [1 ]
Wu, Bo [3 ]
Wang, Tao [4 ]
Xu, Jun [1 ]
机构：
[1] Chinese Acad Sci, Shanghai Inst Opt & Fine Mech, Shanghai 201800, Peoples R China
[2] Chinese Acad Sci, Grad Sch, Beijing 10039, Peoples R China
[3] Fuzhou Univ, Coll Mat Sci & Engn, Fuzhou 350002, Peoples R China
[4] Shanghai Supercomp Ctr, Shanghai 201203, Peoples R China
来源：
SCRIPTA MATERIALIA | 2008年 / 58卷 / 11期
基金：
中国国家自然科学基金;
关键词：
compound semiconductors; first-principle electron theory; density functional;
D O I：
10.1016/j.scriptamat.2008.01.059
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
The magnetic behavior of Mn-doped beta-Ga2O3 is Studied from first-principles calculations within the generalized gradient approximation method. Calculations show that ferromagnetic ordering is always favorable for configurations in which two Mn ions substitute either tetrahedral or octahedral sites, and the ferromagnetic ground state is also sometimes favorable for configurations where one Mn ion substitutes a tetrahedral site and another Mn ion substitutes an octahedral site. However, the configurations of the latter case are less stable than those of the former. (c) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
引用
收藏
页码：943 / 946
页数：4
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