Possible origin of ferromagnetism in undoped anatase TiO2
文献类型：期刊论文
| 作者 | Li JB
|
| 刊名 | physical review b
 |
| 出版日期 | 2009 |
| 卷号 | 79期号:9页码:art. no. 092411 |
| 关键词 | ab initio calculations ferromagnetic materials magnetic moments magnetic semiconductors titanium compounds vacancies (crystal) |
| ISSN号 | 1098-0121 |
| 通讯作者 | peng hw chinese acad sci state key lab superlattices & microstruct inst semicond pob 912 beijing 100083 peoples r china. e-mail address: jbli@semi.ac.cn |
| 中文摘要 | using first-principles electronic structure calculations we find that the titanium vacancy and divacancy may be responsible for the unexpected ferromagnetism in undoped anatase tio2. an isolated titanium vacancy produces a magnetic moment of 3.5 mu(b), and an isolated titanium divacancy produces a magnetic moment of 2.0 mu(b). the origin of the collective magnetic moments is the holes introduced by the titanium vacancy or divacancy in the narrow nonbonding oxygen 2p(pi) band. at the center of the divacancy, an o-2 dimer forms during the relaxation, which lowers the total energy of the system and leads to the decrease in the total magnetic moment due to a hole compensation mechanism. for both the two native defects, the ferromagnetic state is more stable than the antiferromagnetic state. |
| 学科主题 | 半导体物理 |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2010-03-08 |
| 源URL | [http://ir.semi.ac.cn/handle/172111/7267]  |
| 专题 | 半导体研究所_中国科学院半导体研究所（2009年前） |
| 推荐引用方式 GB/T 7714 | Li JB. Possible origin of ferromagnetism in undoped anatase TiO2[J]. physical review b,2009,79(9):art. no. 092411. |
| APA | Li JB.(2009).Possible origin of ferromagnetism in undoped anatase TiO2.physical review b,79(9),art. no. 092411. |
| MLA | Li JB."Possible origin of ferromagnetism in undoped anatase TiO2".physical review b 79.9(2009):art. no. 092411. |
入库方式： OAI收割
来源：半导体研究所
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