Possible room temperature ferromagnetism of Li-doped anatase TiO2: A first-principles study

被引：21

作者：

Tao, J. G. ^{[1
,2
]}

Guan, L. X. ^{[2
]}

Pan, J. S. ^{[3
]}

Huan, C. H. A. ^{[2
]}

Wang, L. ^{[2
]}

Kuo, J. L. ^{[2
]}

机构：

[1] Univ S Florida, Dept Phys, Tampa, FL 33620 USA

[2] Nanyang Technol Univ, Div Phys & Appl Phys, Sch Phys & Math Sci, Singapore 637371, Singapore

[3] Inst Mat Res & Engn, Singapore 117602, Singapore

来源：

PHYSICS LETTERS A | 2010年 / 374卷 / 43期

关键词：

TITANIUM-DIOXIDE; FILMS;

D O I：

10.1016/j.physleta.2010.08.074

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The electronic structures and magnetic properties in substitutionally lithium-doped anatase TiO2 (Li-TiO2) have been investigated by density functional calculations. We found that while Li itself is nonmagnetic, it generates holes residing in O 2p(pi) orbitals that lead to magnetic moments in TiO2. The magnetic moments are delocalized but inhomogeneous distributed in the lattice with long rang ferromagnetic interactions among them. The inhomogeneous distribution of the magnetic moments and the specific crystal symmetry results in distance as well as directional dependence of the ferromagnetism stability of the Li-TiO2 system. Our calculations suggest Li-TiO2 to be potential spintronics material. Published by Elsevier B.V.

引用

页码：4451 / 4454

页数：4

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