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

doi:10.1088/1674-1056/21/4/047503

中国物理B ›› 2012, Vol. 21 ›› Issue (4): 47503-047503.doi: 10.1088/1674-1056/21/4/047503

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

孙运斌,张向群,李国科,成昭华

收稿日期:2011-10-04 修回日期:2011-11-03 出版日期:2012-02-29 发布日期:2012-02-29
通讯作者: 成昭华,zhcheng@iphy.ac.cn E-mail:zhcheng@iphy.ac.cn

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

Sun Yun-Bin(孙运斌), Zhang Xiang-Qun(张向群), Li Guo-Ke(李国科), and Cheng Zhao-Hua(成昭华)^†

State Key Laboratory of Magnetism, Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

Received:2011-10-04 Revised:2011-11-03 Online:2012-02-29 Published:2012-02-29
Contact: Cheng Zhao-Hua,zhcheng@iphy.ac.cn E-mail:zhcheng@iphy.ac.cn
Supported by:
Project supported by the National Basic Research Program of China (Grant Nos. 2009CB929201, 2010CB934202, and 2011CB921801) and the National Natural Sciences Foundation of China (Grant Nos. 50931006, 50721001, and 11034004).

摘要/Abstract

Abstract: 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)O₆ 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 d⁶(t_2g³ ↑,t_2g³ ↓) 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.

Key words: oxygen vacancy, impurity distribution, electronic structure

中图分类号: (Magnetic semiconductors)

75.50.Pp

61.72.jd (Vacancies) 75.30.Hx (Magnetic impurity interactions) 75.10.Lp (Band and itinerant models)

孙运斌,张向群,李国科,成昭华. [J]. 中国物理B, 2012, 21(4): 47503-047503.

Sun Yun-Bin(孙运斌), Zhang Xiang-Qun(张向群), Li Guo-Ke(李国科), and Cheng Zhao-Hua(成昭华) . Effects of oxygen vacancy location on the electronic structure and spin density of Co-doped rutile TiO₂ dilute magnetic semiconductors[J]. Chin. Phys. B, 2012, 21(4): 47503-047503.

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

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