Investigations on the g factors and superhyperfine parameters for various tetragonal Ni+ centers in RbCaF3
文献类型：期刊论文
| 作者 | Zhang, Hua-Ming1; Wu, Shao-Yi1,2; Li, Li-Li1; Xu, Pei1 |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2010-02-28 |
| 卷号 | 942期号:1-3页码:104-109 |
| 关键词 | Electron paramagnetic resonance Crystal-fields and spin Hamiltonians Ni+ RbCaF3 |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2009.12.005 |
| 通讯作者 | Wu, Shao-Yi(wushaoyi@netease.com) |
| 英文摘要 | The anisotropic g factors g(parallel to) and g(perpendicular to) and the planar F- superhyperfine parameters A(parallel to) and A(perpendicular to) in the tetragonal impurity Ni* I, II and III centers (as well as the axial F- superhyperfine parameters A(parallel to)' and A(perpendicular to)' in I center) on the substitutional Ca2+ site in RbCaF3 are theoretically investigated in a uniform way using the perturbation formulas of these parameters for a 3d(9) ion in tetragonally elongated octahedra. In the calculations, the ligand unpaired spin densities are determined quantitatively from the related molecular orbital coefficients based on the cluster approach. These defects are attributed to the substitutional Ni+ associated with none, one and two axial nearest neighbour F- vacancies for I, II and III centers, respectively. Ni* I center is found to suffer the relative elongation (approximate to 5%) along the [001] (or C-4) axis due to the Jahn-Teller effect, while the tetragonal elongation distortions are mainly ascribed to the axial vacancies in II and III centers. The local structures of the various impurity centers are discussed. (C) 2009 Elsevier B.V. All rights reserved. |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000275137600019 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.imr.ac.cn/handle/321006/102374]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Wu, Shao-Yi |
| 作者单位 | 1.Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Hua-Ming,Wu, Shao-Yi,Li, Li-Li,et al. Investigations on the g factors and superhyperfine parameters for various tetragonal Ni+ centers in RbCaF3[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2010,942(1-3):104-109. |
| APA | Zhang, Hua-Ming,Wu, Shao-Yi,Li, Li-Li,&Xu, Pei.(2010).Investigations on the g factors and superhyperfine parameters for various tetragonal Ni+ centers in RbCaF3.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,942(1-3),104-109. |
| MLA | Zhang, Hua-Ming,et al."Investigations on the g factors and superhyperfine parameters for various tetragonal Ni+ centers in RbCaF3".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 942.1-3(2010):104-109. |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。