N dopant induced antiferromagnetism in anatase TiO2:: First principle study

被引：23

作者：

Bai, Yu ^{[1
]}

Chen, Qiang ^{[1
]}

机构：

[1] Beijing Univ Aeronaut & Astronaut, Dept Phys, Sch Sci, Beijing 100083, Peoples R China

来源：

SOLID STATE COMMUNICATIONS | 2008年 / 147卷 / 5-6期

关键词：

N doped TiO2; magnetism; electronic structure; first piinciple;

D O I：

10.1016/j.ssc.2008.05.034

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Based on first principle calculation, we have Studied the electronic and magnetic properties of anatase TiO2 with N dopant. We find that N dopant can induce a magnetic moment of about 1 mu(B) per N-dopant. The magnetic moment mainly comes from p orbital of N which Substitutes the 0 atom. We also Study the magnetic interactions between two N impurities by calculating five different N-N distance anatase structures. The result show that N impurities tend to couple antiferromagnetically. (c) 2008 Elsevier Ltd. All rights reserved.

引用

页码：169 / 171

页数：3

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