Investigations of the local structures and the EPR g factors for V(4+) and Cr(4+) in Bi(4)Ge(3)O(12) crystals

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	Investigations of the local structures and the EPR g factors for V(4+) and Cr(4+) in Bi(4)Ge(3)O(12) crystals
	Z. H. Zhang ; S. Y. Wu ; L. L. Li
刊名	Journal of Molecular Structure-Theochem
	2010
卷号	959 期号:1-3 页码:113-116
关键词	Electron paramagnetic resonance V(4+) Cr(4+) Bi(4)Ge(3)O(12) atomic screening constants superposition model sillenite crystals single-crystals scf functions ions parameters spectrum impurity vanadium
ISSN号	0166-1280
中文摘要	The local structures and the electron paramagnetic resonance (EPR) g factors g(parallel to) and g(perpendicular to) for the substitutional V(4+) and Cr(4+) at the Ge(4+) sites in Bi(4)Ge(3)O(12) 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 V(4+) and Cr(4+) 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 Ge(4+) site into elongation in the impurity centers due to the size mismatching substitution of the smaller Ge(4+) by the larger impurities. Meanwhile, the Jahn-Teller effect also brings forward some contribution to the local structure of the V(4+) 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.
原文出处	://WOS:000283960600018
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://210.72.142.130/handle/321006/31736]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	Z. H. Zhang,S. Y. Wu,L. L. Li. Investigations of the local structures and the EPR g factors for V(4+) and Cr(4+) in Bi(4)Ge(3)O(12) crystals[J]. Journal of Molecular Structure-Theochem,2010,959(1-3):113-116.
APA	Z. H. Zhang,S. Y. Wu,&L. L. Li.(2010).Investigations of the local structures and the EPR g factors for V(4+) and Cr(4+) in Bi(4)Ge(3)O(12) crystals.Journal of Molecular Structure-Theochem,959(1-3),113-116.
MLA	Z. H. Zhang,et al."Investigations of the local structures and the EPR g factors for V(4+) and Cr(4+) in Bi(4)Ge(3)O(12) crystals".Journal of Molecular Structure-Theochem 959.1-3(2010):113-116.