Effects of oxygen vacancy location on the electronic structure and spin density of Co-doped rutile TiO2 dilute magnetic semiconductors

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	Effects of oxygen vacancy location on the electronic structure and spin density of Co-doped rutile TiO2 dilute magnetic semiconductors
	Sun, YB ; Zhang, XQ ; Li, GK ; Cheng, ZH
刊名	CHINESE PHYSICS B
	2012
卷号	21 期号:4
关键词	THIN-FILMS TITANIUM-DIOXIDE ANATASE TIO2 FERROMAGNETISM
ISSN号	1674-1056
通讯作者	Cheng, ZH: Chinese Acad Sci, Inst Phys, State Key Lab Magnetism, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China.
中文摘要	According to density functional theory (DFT) using the plane wave base and pseudo-potential, we investigate the effects of the specific location of oxygen vacancy (V-O) in a (Ti,Co)O-6 distorted octahedron on the spin density and magnetic properties of Co-doped rutile TiO2 dilute magnetic semiconductors. Our calculations suggest that the V-O location has a significant influence on the magnetic moment of individual Co cations. In the case where two Co atoms are separated far away from each other, when the V-O is located at the equatorial site of a Co-contained octahedron, the ground state of the two Co cations is d(6)(t(2g)(3) up arrow, t(2g)(3) down arrow) without any magnetic moment. However, if the V-O is located at the apical site, these two Co sites have different ground states and magnetic moments. The spin densities are also observed to be modified by the exchange coupling between the Co cations and the location of V-O. Some positive spin polarization is induced around the adjacent O ions.
收录类别	SCI
资助信息	National Basic Research Program of China [2009CB929201, 2010CB934202, 2011CB921801]; National Natural Sciences Foundation of China [50931006, 50721001, 11034004]
语种	英语
公开日期	2013-09-17
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/36781]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Sun, YB,Zhang, XQ,Li, GK,et al. Effects of oxygen vacancy location on the electronic structure and spin density of Co-doped rutile TiO2 dilute magnetic semiconductors[J]. CHINESE PHYSICS B,2012,21(4).
APA	Sun, YB,Zhang, XQ,Li, GK,&Cheng, ZH.(2012).Effects of oxygen vacancy location on the electronic structure and spin density of Co-doped rutile TiO2 dilute magnetic semiconductors.CHINESE PHYSICS B,21(4).
MLA	Sun, YB,et al."Effects of oxygen vacancy location on the electronic structure and spin density of Co-doped rutile TiO2 dilute magnetic semiconductors".CHINESE PHYSICS B 21.4(2012).