Electronic Structures and Magnetism of Rutile TiO2 with Vacancy Defects from First Principles: GGA plus U Calculations
文献类型：期刊论文
| 作者 | Yang J(杨静) ; Guo, XT; Yang, J; Chen, Y; Li, RQ; Li, DX
|
| 刊名 | JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
 |
| 出版日期 | 2017 |
| 卷号 | 30期号:1页码:243-249 |
| 关键词 | Electronic structure Magnetism GGA plus U |
| ISSN号 | 1557-1939 |
| DOI | 10.1007/s10948-016-3700-2 |
| 文献子类 | Article |
| 英文摘要 | The magnetism and the electronic structures of vacancy defects in rutile TiO2 crystals are calculated by using the first-principles projector augmented wave pseudopotential way. O single vacancy does not show magnetism. But, O divacancy has a magnetic moment of about 2.0 mu (B) each divacancy, which is primarily attributed to the Ti 3d states and the hybridization between the O 2p states and Ti 3d states. The origin of magnetism with Ti vacancy or divacancy is primarily attributed to the O 2p states. The mutual compensation mechanism in the Ti-15 O (31) system causes a magnetic moment drop to 1.2 mu (B)/supercell. |
| 电子版国际标准刊号 | 1557-1947 |
| WOS关键词 | CODOPED ANATASE TIO2 ; OPTICAL-PROPERTIES ; TITANIUM-DIOXIDE ; VISIBLE-LIGHT ; 1ST-PRINCIPLES ; FERROMAGNETISM ; OXIDES |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000392300600037 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/285164]  |
| 专题 | 高能物理研究所_多学科研究中心 |
| 作者单位 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | Yang J,Guo, XT,Yang, J,et al. Electronic Structures and Magnetism of Rutile TiO2 with Vacancy Defects from First Principles: GGA plus U Calculations[J]. JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM,2017,30(1):243-249. |
| APA | 杨静,Guo, XT,Yang, J,Chen, Y,Li, RQ,&Li, DX.(2017).Electronic Structures and Magnetism of Rutile TiO2 with Vacancy Defects from First Principles: GGA plus U Calculations.JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM,30(1),243-249. |
| MLA | 杨静,et al."Electronic Structures and Magnetism of Rutile TiO2 with Vacancy Defects from First Principles: GGA plus U Calculations".JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM 30.1(2017):243-249. |
入库方式： OAI收割
来源：高能物理研究所
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