First-principles study of the electronic and magnetic properties of oxygen-deficient rutile TiO2(110) surface

被引：26

作者：

Lu, Jibao ^{[1
]}

Yang, Kesong ^{[1
]}

Jin, Hao ^{[1
]}

Dai, Ying ^{[1
]}

Huang, Baibiao ^{[1
]}

机构：

[1] Shandong Univ, Sch Phys, State Key Lab Crystal Mat, Jinan 250100, Peoples R China

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2011年 / 184卷 / 05期

基金：

中国国家自然科学基金;

关键词：

First principle calculations; TiO2; surface; Oxygen vacancy; Ferromagnetism; Double exchange; FERROMAGNETISM; VACANCY; STATES;

D O I：

10.1016/j.jssc.2011.03.037

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Based on first-principles electronic structure calculations we find that the bridging oxygen vacancies on the (1 1 0) surface is more favorable and may be responsible for the unexpected ferromagnetism in undoped rutile TiO2. Our results show that the ferromagnetism largely originates from the d orbitals of low-charge-state Ti ions converted from Ti4+ ions induced by the surface oxygen vacancies. The second-nearest neighbors of these ions (fivefold coordinated Ti) also contribute to the total magnetic moments. The spins induced by the local oxygen vacancies form a ferromagnetic arrangement. (C) 2011 Elsevier Inc. All rights reserved.

引用

页码：1148 / 1152

页数：5

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