Magnetism and electronic structure of Cr-doped rutile TiO2 from first-principles calculations

被引：35

作者：

Gao, G. Y. ^{[1
]}

Yaoa, K. L.

Liu, Z. L.

Zhang, J.

Li, X. L.

Zhang, J. Q.

Liu, N.

机构：

[1] Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China

[2] CCAST World Lab, Beijing 100800, Peoples R China

[3] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2007年 / 313卷 / 01期

基金：

中国国家自然科学基金;

关键词：

first-principles; ferromagnetism; electronic structure;

D O I：

10.1016/j.jmmm.2006.12.027

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The magnetism and the electronic structure of Cr-doped rutile TiO2 are investigated using the first-principles full potential linearized augmented plane-wave (FP-LAPW) method. It is found that Cr-doped rutile TiO, has a stable ferromagnetic ground state, and it is shown to be a half-metal within the LDA (local density approximation) while a semiconductor within the LDA + U (Hubbard coefficient). We also find that the oxygen vacancy has large effect on the electronic structure and the ferromagnetism. (C) 2007 Elsevier B.V. All rights reserved.

引用

页码：210 / 213

页数：4

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