IMR OpenIR
Investigations of the local structures and the EPR g factors for V4+ and Cr4+ in Bi4Ge3O12 crystals
Zhang, Zhi-Hong1; Wu, Shao-Yi1,2; Li, Li-Li1
Corresponding AuthorZhang, Zhi-Hong(zhihongzhang723@163.com)
2010-11-15
Source PublicationJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN0166-1280
Volume959Issue:1-3Pages:113-116
AbstractThe 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.
KeywordElectron paramagnetic resonance V4+ Cr4+ Bi4Ge3O12
DOI10.1016/j.theochem.2010.08.016
Indexed BySCI
Language英语
WOS Research AreaChemistry
WOS SubjectChemistry, Physical
WOS IDWOS:000283960600018
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/102203
Collection中国科学院金属研究所
Corresponding AuthorZhang, Zhi-Hong
Affiliation1.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, 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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Zhang, Zhi-Hong]'s Articles
[Wu, Shao-Yi]'s Articles
[Li, Li-Li]'s Articles
Baidu academic
Similar articles in Baidu academic
[Zhang, Zhi-Hong]'s Articles
[Wu, Shao-Yi]'s Articles
[Li, Li-Li]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Zhang, Zhi-Hong]'s Articles
[Wu, Shao-Yi]'s Articles
[Li, Li-Li]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.