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.

引用

页数：3

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