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

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.

Keywords: oxygen vacancy impurity distribution electronic structure

Received: 04 October 2011
Revised: 03 November 2011
Accepted manuscript online:

PACS:	75.50.Pp	(Magnetic semiconductors)
	61.72.jd	(Vacancies)
	75.30.Hx	(Magnetic impurity interactions)
	75.10.Lp	(Band and itinerant models)

Fund: 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).

Corresponding Authors: Cheng Zhao-Hua,zhcheng@iphy.ac.cn
E-mail: zhcheng@iphy.ac.cn

Cite this article:

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 2012 Chin. Phys. B 21 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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Effects of oxygen vacancy location on the electronic structure and spin density of Co-doped rutile TiO₂ dilute magnetic semiconductors