中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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
DOI10.1016/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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