First-principles study on magnetism and electronic structure of V-doped rutile TiO2

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	First-principles study on magnetism and electronic structure of V-doped rutile TiO2
	G. Y. Gao; K. L. Yao; Z. L. Liu
	2006
发表期刊	Physics Letters A
ISSN	0375-9601
卷号	359 期号:5 页码:523-527
摘要	We have investigated the magnetism and the electronic structure of V-doped rutile TiO2 using the first-principles full potential linearized augmented plane-wave (FP-LAPW) method. Total energy calculations reveal that V-doped rutile TiO2 has a stable ferromagnetic ground state. Meanwhile, the electronic structure analysis indicates that V-doped rutile TiO2 is a half-metal within the local density approximation (LDA) while a semiconductor within the LDA + U (Hubbard coefficient). The calculated magnetic moment in V-doped rutile TiO2 mainly arises from the V atom with a little contribution from the nearest-neighboring O atoms due to the hybridization between the V 3d states and the nearest-neighboring O 2p states. (c) 2006 Elsevier B.V. All rights reserved.
部门归属	huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china. ccast world lab, beijing 100800, peoples r china.;gao, gy (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;guoying_gao@163.com
关键词	Diluted Magnetic Semiconductors Electronic Structure Fp-lapw Room-temperature Ferromagnetism Thin-films Anatase Systems
URL	查看原文
WOS记录号	WOS:000242511200032
引用统计	被引频次：35[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/34210
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	G. Y. Gao,K. L. Yao,Z. L. Liu. First-principles study on magnetism and electronic structure of V-doped rutile TiO2[J]. Physics Letters A,2006,359(5):523-527.
APA	G. Y. Gao,K. L. Yao,&Z. L. Liu.(2006).First-principles study on magnetism and electronic structure of V-doped rutile TiO2.Physics Letters A,359(5),523-527.
MLA	G. Y. Gao,et al."First-principles study on magnetism and electronic structure of V-doped rutile TiO2".Physics Letters A 359.5(2006):523-527.