First-principles study of the electronic structures and magnetic properties of 3d transition metal-doped anatase TiO2
文献类型：期刊论文
| 作者 | Peng, HW ; Li, JB ; Li, SS ; Xia, JB |
| 刊名 | journal of physics-condensed matter
 |
| 出版日期 | 2008 |
| 卷号 | 20期号:12页码:art. no. 125207 |
| 关键词 | TITANIUM-DIOXIDE ROOM-TEMPERATURE SEMICONDUCTORS FERROMAGNETISM MODEL |
| ISSN号 | 0953-8984 |
| 通讯作者 | li, jb, chinese acad sci, inst semicond, state key lab superlattices & microstruct, pob 912, beijing 100083, peoples r china. 电子邮箱地址: jbli@semi.ac.cn |
| 中文摘要 | we study the electronic structures and magnetic properties of the anatase tio2 doped with 3d transition metals (v, cr, mn, fe, co, ni), using first-principles total energy calculations based on density functional theory (dft). using a molecular-orbital bonding model, the electronic structures of the doped anatase tio2 are well understood. a band coupling model based on d-d level repulsions between the dopant ions is proposed to understand the chemical trend of the magnetic ordering. ferromagnetism is found to be stabilized in the v-, cr-, and co-doped samples if there are no other carrier native defects or dopants. the ferromagnetism in the cr- and co-doped samples may be weakened by the donor defects. in the mn-, and fe-doped samples, the ferromagnetism can be enhanced by the acceptor and donor defects, respectively. |
| 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/172111/6776]  |
| 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 | Peng, HW,Li, JB,Li, SS,et al. First-principles study of the electronic structures and magnetic properties of 3d transition metal-doped anatase TiO2[J]. journal of physics-condensed matter,2008,20(12):art. no. 125207. |
| APA | Peng, HW,Li, JB,Li, SS,&Xia, JB.(2008).First-principles study of the electronic structures and magnetic properties of 3d transition metal-doped anatase TiO2.journal of physics-condensed matter,20(12),art. no. 125207. |
| MLA | Peng, HW,et al."First-principles study of the electronic structures and magnetic properties of 3d transition metal-doped anatase TiO2".journal of physics-condensed matter 20.12(2008):art. no. 125207. |
入库方式： OAI收割
来源：半导体研究所
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