| Investigations on the g factors and superhyperfine parameters for various tetragonal Ni+ centers in RbCaF3 | |
| Zhang, Hua-Ming1; Wu, Shao-Yi1,2; Li, Li-Li1; Xu, Pei1 | |
| Corresponding Author | Wu, Shao-Yi(wushaoyi@netease.com) |
| 2010-02-28 | |
| Source Publication | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| ISSN | 0166-1280 |
| Volume | 942Issue:1-3Pages:104-109 |
| Abstract | 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. |
| Keyword | Electron paramagnetic resonance Crystal-fields and spin Hamiltonians Ni+ RbCaF3 |
| DOI | 10.1016/j.theochem.2009.12.005 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Research Area | Chemistry |
| WOS Subject | Chemistry, Physical |
| WOS ID | WOS:000275137600019 |
| Publisher | ELSEVIER SCIENCE BV |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/102375 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Wu, Shao-Yi |
| Affiliation | 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 |
| Recommended Citation 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. |
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