Electronic and magnetic properties of double-impurities-doped TiO2 (rutile):: First-principles calculations

被引：10
|
作者：
Murugan, P. [1 ]
Belosludov, R. V. [1 ]
Mizuseki, H. [1 ]
Nishimatsu, T. [1 ]
Fukumura, T. [1 ]
Kawasaki, M. [1 ]
Kawazoe, Y. [1 ]
机构：
[1] Tohoku Univ, Inst Mat Res, Aoba Ku, Sendai, Miyagi 9808577, Japan
来源：
JOURNAL OF APPLIED PHYSICS | 2006年 / 99卷 / 08期
关键词：
D O I：
10.1063/1.2165108
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
The electronic and magnetic properties of double-impurities-doped TiO2 (rutile) are explored using first-principles calculations within the generalized gradient approximation to examine their potential use as spintronic system. Calculations are performed on all possible sets of double impurities (M-1 and M-2) from M-1=Cr, Mn, Fe, Co, and Ni, and M-2=Mo, W, and Re. The results show the overlapping of the highest occupied impurity states with the bottom of the conduction band of the host system and the half-metallic nature in Fe- and W-doped TiO2, making them suitable as spintronic systems. These impurities preferentially substitute adjacent Ti sites and form a stable magnetic complex with oxygen atoms. (C) 2006 American Institute of Physics.
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页数：3
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