Electronic structure and magnetic interactions in Ni-doped β-Ga2O3 from first-principles calculations

被引：23
|
作者：
Xiao, Wen-Zhi [1 ,2 ]
Wang, Ling-Ling [1 ]
Xu, Liang [1 ]
Wan, Qing [1 ]
Zou, B. S. [1 ]
机构：
[1] Hunan Univ, Sch Phys & Microelect, Minist Educ, Key Lab Micronano Optoelect Devices, Changsha 410082, Hunan, Peoples R China
[2] Hunan Inst Engn, Dept Math & Phys, Xiangtan 411104, Peoples R China
来源：
SCRIPTA MATERIALIA | 2009年 / 61卷 / 05期
基金：
中国国家自然科学基金;
关键词：
Nickel-doped Ga2O3; Magnetic properties; First-principles; Electronic structure; TOTAL-ENERGY CALCULATIONS; GALLIUM OXIDE; FERROMAGNETISM;
D O I：
10.1016/j.scriptamat.2009.05.002
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
Based on first-principles spin-polarized density functional theory calculations, the electronic structures and magnetic interactions of Ni-doped beta-Ga2O3 are investigated. Calculations predict that the spin-polarized state, with a magnetic moment of about 1.0 or 3.0 mu(B) per Ni-dopant when one Ni atom substitutes the octahedral or tetrahedral site, is more favorable in energy than that of non-spin polarized state. Ferromagnetic state, with an ordering temperature above room-temperature, is most stable for the structure in which one Ni substitutes the octahedral site. Crown Copyright (C) 2009 Published by Elsevier Ltd. on behalf of Acta Materialia Inc. All rights reserved.
引用
收藏
页码：477 / 480
页数：4
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