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

共 33 条

[1] Ferromagnetism and its stability in the diluted magnetic semiconductor (In,Mn)As [J].

Akai, H .

PHYSICAL REVIEW LETTERS, 1998, 81 (14) :3002-3005

[2] BAND THEORY AND MOTT INSULATORS - HUBBARD-U INSTEAD OF STONER-I [J].

ANISIMOV, VI ;

ZAANEN, J ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1991, 44 (03) :943-954

[3] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[4] Zener model description of ferromagnetism in zinc-blende magnetic semiconductors [J].

Dietl, T ;

Ohno, H ;

Matsukura, F ;

Cibert, J ;

Ferrand, D .

SCIENCE, 2000, 287 (5455) :1019-1022

[5] Magnetizing oxides by substituting nitrogen for oxygen [J].

Elfimov, I. S. ;

Rusydi, A. ;

Csiszar, S. I. ;

Hu, Z. ;

Hsieh, H. H. ;

Lin, H. -J. ;

Chen, C. T. ;

Liang, R. ;

Sawatzky, G. A. .

PHYSICAL REVIEW LETTERS, 2007, 98 (13)

[6] Possible path to a new class of ferromagnetic and half-metallic ferromagnetic materials [J].

Elfimov, IS ;

Yunoki, S ;

Sawatzky, GA .

PHYSICAL REVIEW LETTERS, 2002, 89 (21)

[7] Reply to "Comment on 'Taming multiple valency with density functionals: A case study of defective ceria'" [J].

Fabris, S ;

de Gironcoli, S ;

Baroni, S ;

Vicario, G ;

Balducci, G .

PHYSICAL REVIEW B, 2005, 72 (23)

[8] Half-metallic ferromagnetism in C-doped ZnS: Density functional calculations [J].

Fan, S. W. ;

Yao, K. L. ;

Liu, Z. L. .

APPLIED PHYSICS LETTERS, 2009, 94 (15)

[9] Oxygen-vacancy-induced ferromagnetism in CeO2 from first principles [J].

Han, Xiaoping ;

Lee, Jaichan ;

Yoo, Han-Ill .

PHYSICAL REVIEW B, 2009, 79 (10)

[10] New class of diluted ferromagnetic semiconductors based on CaO without transition metal elements [J].

Kenmochi, K ;

Seike, M ;

Sato, K ;

Yanase, A ;

Katayama-Yoshida, H .

JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS & EXPRESS LETTERS, 2004, 43 (7A) :L934-L936

← 1 2 3 4 →