Magnetism and electronic structure of Cr-doped rutile TiO2 from first-principles calculations

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	Magnetism and electronic structure of Cr-doped rutile TiO2 from first-principles calculations; Magnetism and electronic structure of Cr-doped rutile TiO2 from first-principles calculations
	G. Y. Gao; K. L. Yaoa; Z. L. Liu; J. Zhang; X. L. Li; J. Q. Zhang; N. Liu
	2007 ; 2007
发表期刊	Journal of Magnetism and Magnetic Materials ; Journal of Magnetism and Magnetic Materials
ISSN	0304-8853 ; 0304-8853
卷号	313 期号:1 页码:210-213
摘要	The magnetism and the electronic structure of Cr-doped rutile TiO2 are investigated using the first-principles full potential linearized augmented plane-wave (FP-LAPW) method. It is found that Cr-doped rutile TiO, has a stable ferromagnetic ground state, and it is shown to be a half-metal within the LDA (local density approximation) while a semiconductor within the LDA + U (Hubbard coefficient). We also find that the oxygen vacancy has large effect on the electronic structure and the ferromagnetism. (C) 2007 Elsevier B.V. All rights reserved.; The magnetism and the electronic structure of Cr-doped rutile TiO2 are investigated using the first-principles full potential linearized augmented plane-wave (FP-LAPW) method. It is found that Cr-doped rutile TiO, has a stable ferromagnetic ground state, and it is shown to be a half-metal within the LDA (local density approximation) while a semiconductor within the LDA + U (Hubbard coefficient). We also find that the oxygen vacancy has large effect on the electronic structure and the ferromagnetism. (C) 2007 Elsevier B.V. All rights reserved.
部门归属	huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. ccast world lab, beijing 100800, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;gao, gy (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;guoying_gao@163.com ; huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. ccast world lab, beijing 100800, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, 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	First-principles First-principles Ferromagnetism Ferromagnetism Electronic Structure Electronic Structure Room-temperature Ferromagnetism Room-temperature Ferromagnetism Thin-films Thin-films Band Theory Band Theory Semiconductor Semiconductor
URL	查看原文 ; 查看原文
WOS记录号	WOS:000246130000035 ; WOS:000246130000035
引用统计	被引频次：34[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/321006/33548
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. Yaoa,Z. L. Liu,et al. Magnetism and electronic structure of Cr-doped rutile TiO2 from first-principles calculations, Magnetism and electronic structure of Cr-doped rutile TiO2 from first-principles calculations[J]. Journal of Magnetism and Magnetic Materials, Journal of Magnetism and Magnetic Materials,2007, 2007,313, 313(1):210-213, 210-213.
APA	G. Y. Gao.,K. L. Yaoa.,Z. L. Liu.,J. Zhang.,X. L. Li.,...&N. Liu.(2007).Magnetism and electronic structure of Cr-doped rutile TiO2 from first-principles calculations.Journal of Magnetism and Magnetic Materials,313(1),210-213.
MLA	G. Y. Gao,et al."Magnetism and electronic structure of Cr-doped rutile TiO2 from first-principles calculations".Journal of Magnetism and Magnetic Materials 313.1(2007):210-213.