Investigations of the local structures and the EPR g factors for V4+ and Cr4+ in Bi4Ge3O12 crystals

doi:10.1016/j.theochem.2010.08.016

IMR OpenIR

	Investigations of the local structures and the EPR g factors for V4+ and Cr4+ in Bi4Ge3O12 crystals
	Zhang, Zhi-Hong 1; Wu, Shao-Yi 1,2; Li, Li-Li 1
通讯作者	Zhang, Zhi-Hong(zhihongzhang723@163.com)
	2010-11-15
发表期刊	JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN	0166-1280
卷号	959 期号:1-3 页码:113-116
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.
关键词	Electron paramagnetic resonance V4+ Cr4+ Bi4Ge3O12
DOI	10.1016/j.theochem.2010.08.016
收录类别	SCI
语种	英语
WOS研究方向	Chemistry
WOS类目	Chemistry, Physical
WOS记录号	WOS:000283960600018
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：7[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/102203
专题	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.