Ab initio studies of half-metallic ferromagnetism in carbon-doped CeO2

被引：16

作者：

Xiao, Wen-Zhi ^{[1
,2
,3
]}

Wang, Ling-Ling ^{[1
,2
]}

Xu, Liang ^{[1
,2
]}

Wan, Qing ^{[1
,2
]}

Pan, An-Lian ^{[1
,2
]}

机构：

[1] Hunan Univ, Key Lab Micronano Optoelect Devices, Minist Educ, Changsha 410082, Hunan, Peoples R China

[2] Hunan Univ, Sch Phys & Microelect, Changsha 410082, Hunan, Peoples R China

[3] Hunan Inst Engn, Dept Math & Phys, Xiangtan 411104, Peoples R China

来源：

SOLID STATE COMMUNICATIONS | 2010年 / 150卷 / 19-20期

基金：

中国国家自然科学基金;

关键词：

Diluted magnetic semiconductors; Carbon-doped CeO2; Magnetic properties; Electronic structure; TIO2;

D O I：

10.1016/j.ssc.2010.02.033

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The electronic structures and magnetic properties in Carbon-doped CeO2 have been investigated by means of first-principles calculations based on the LSDA+U scheme. The results demonstrate a magnetic moment of 2.00 mu(B) per supercell with one Carbon dopant which mainly stems from Hund's rule coupling based on rather localized 2p, 5d and 4f states. The hole-mediated long-range magnetic coupling between local magnetic moments can be attributed to the collective effects of the p-p, p-d, and p-f hybridizations between C and neighboring O or Ce atoms. Ferromagnetism and half-metallic characteristics of C-doped CeO2 make it possible to be an ideal material for spintronic devices. Crown Copyright (C) 2010 Published by Elsevier Ltd. All rights reserved.

引用

页码：923 / 927

页数：5

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