Investigations of the local structures and the EPR g factors for V4+ and Cr4+ in Bi4Ge3O12 crystals
文献类型：期刊论文
| 作者 | Zhang, Zhi-Hong1; Wu, Shao-Yi1,2; Li, Li-Li1 |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2010-11-15 |
| 卷号 | 959期号:1-3页码:113-116 |
| 关键词 | Electron paramagnetic resonance V4+ Cr4+ Bi4Ge3O12 |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2010.08.016 |
| 通讯作者 | Zhang, Zhi-Hong(zhihongzhang723@163.com) |
| 英文摘要 | The local structures and the electron paramagnetic resonance (EPR) g factors g(parallel to) and g(perpendicular to) for the substitutional V4+ and Cr4+ at the Ge4+ sites in Bi4Ge3O12 are theoretically investigated from the perturbation formulas of the g factors for 3d(1) and 3d(2) ions under tetragonally elongated tetrahedra. In the calculations, the ligand orbital and spin-orbit coupling contributions are taken into account from the cluster approach in view of the covalency of the systems. The local impurity-ligand bond angles beta related to the C-4 axis in the V4+ and Cr4+ centers are found to be about 5 degrees and 6 degrees, respectively, lower than the host angle beta(H) in the pure crystal. So the ligand tetrahedra transform from original compression at the host Ge4+ site into elongation in the impurity centers due to the size mismatching substitution of the smaller Ge4+ by the larger impurities. Meanwhile, the Jahn-Teller effect also brings forward some contribution to the local structure of the V4+ center. The calculated g factors are in good agreement with the experimental data. The local structures of both centers are discussed. (C) 2010 Elsevier B.V. All rights reserved. |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000283960600018 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.imr.ac.cn/handle/321006/102202]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Zhang, Zhi-Hong |
| 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, Zhi-Hong,Wu, Shao-Yi,Li, Li-Li. Investigations of the local structures and the EPR g factors for V4+ and Cr4+ in Bi4Ge3O12 crystals[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2010,959(1-3):113-116. |
| APA | Zhang, Zhi-Hong,Wu, Shao-Yi,&Li, Li-Li.(2010).Investigations of the local structures and the EPR g factors for V4+ and Cr4+ in Bi4Ge3O12 crystals.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,959(1-3),113-116. |
| MLA | Zhang, Zhi-Hong,et al."Investigations of the local structures and the EPR g factors for V4+ and Cr4+ in Bi4Ge3O12 crystals".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 959.1-3(2010):113-116. |
入库方式： OAI收割
来源：金属研究所
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