Study on Ni-Doped Anatase by First Principle Method
文献类型：期刊论文
| 作者 | Yu Zhi-Qing ; Wang Xun ; Tian Ang ; Liu Yan-Xia ; Yang He ; Xue Xiang-Xin |
| 刊名 | CHINESE JOURNAL OF INORGANIC CHEMISTRY
 |
| 出版日期 | 2017-01-10 |
| 卷号 | 33期号:1页码:41-48 |
| 关键词 | Ni-doping the first principles method electronic structures formation energy |
| ISSN号 | 1001-4861 |
| 通讯作者 | Xue, XX (reprint author), Northeastern Univ, Sch Met, Shenyang 110819, Peoples R China. ; Xue, XX (reprint author), Key Lab Liaoning Prov Recycling Sci Met Resources, Shenyang 110819, Peoples R China. |
| 中文摘要 | The geometric structures, formation energies, electronic structures and magnetic properties of Ni-doped anatase, with different concentrations and doping methods, were studied by the first principle method under the framework of the spin density functional theory, combined with the crystal field theory. The results of formation energy calculation show that the oxygen environment, in the process of crystal growth, has an important influence on the structures of Ni-doping. Analysis of the state density and energy level track map showed that the valence states of Ni ion was different in different doping conditions. Impurity energy levels in the bandgap of all kinds of doping system are formed by the hybridization of Ni3d-02p. When a doping Ni ion substitute lattice Ti, that will make the unit cell volume and the crystal stability decrease, absorption spectrum red shift, the system is paramagnetic. Interstitial Ni doping makes the unit cell volume increase, the absorption spectrum blue shift, and enables the band to move in the direction of low energy. At this time, the carrier occur n type-degeneration, the ability, of some Ti ions, of losing electrons declined, resulting in the making of Ti3+ ions, the system has magnetism. |
| 学科主题 | Chemistry, Inorganic & Nuclear |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2017-08-17 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/78345]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | Yu Zhi-Qing,Wang Xun,Tian Ang,et al. Study on Ni-Doped Anatase by First Principle Method[J]. CHINESE JOURNAL OF INORGANIC CHEMISTRY,2017,33(1):41-48. |
| APA | Yu Zhi-Qing,Wang Xun,Tian Ang,Liu Yan-Xia,Yang He,&Xue Xiang-Xin.(2017).Study on Ni-Doped Anatase by First Principle Method.CHINESE JOURNAL OF INORGANIC CHEMISTRY,33(1),41-48. |
| MLA | Yu Zhi-Qing,et al."Study on Ni-Doped Anatase by First Principle Method".CHINESE JOURNAL OF INORGANIC CHEMISTRY 33.1(2017):41-48. |
入库方式： OAI收割
来源：金属研究所
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