Theoretical studies of the local structure for the trigonal Ti3+ center in LiF crystal

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	Theoretical studies of the local structure for the trigonal Ti3+ center in LiF crystal
	S. Y. Wu; X. Y. Gao; W. Z. Yan; W. H. Wei
	2004
发表期刊	Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy
ISSN	1386-1425
卷号	60 期号:11 页码:2531-2535
摘要	The local structure of the trigonal Ti3+ center in LiF crystal is theoretically investigated by using the perturbation formulas of the anisotropic g factors g(parallel to) and gi(perpendicular to) for a 3d(1) ion in trigonally distorted octahedra based on the cluster approach. From the studies on the basis of various possible structure models, the local structure of the trigonal Ti3+ center may be characterized as [TiF3O3](6-) cluster (or model 1). In this model, the impurity Ti3+ is expected to substitute for the host Li+ ion and shift away from its regular lattice site along the [1 1 1] (or C-3) axis bit about 0.19 Angstrom due to the strong electrostatic attraction of the O-2(-) triangle replacing the original F- triangle. The magnitude of the above displacement obtained in this work is comparable with that (approximate to0.2-0.3 Angstrom) given by ENDOR experiment. Moreover, the cubic field parameter Dq (approximate to1497 cm(-1)) based on the above structure model is also in agreement with that (approximate to1500 cm(-1)) obtained from the experimental optical spectra of the studied system. The theoretical investigations of the local structure in this work may be useful to understand optical properties of Ti-doped LiF. (C) 2003 Elsevier B.V. All rights reserved.
部门归属	univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;wu, sy (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china;wushaoyi@netease.com
关键词	Defect Structure Electron Paramagnetic Resonance (Epr) Crystal- And Ligand-field Theory Ti3++ Lif Atomic Screening Constants Lithium-fluoride Multilayer Converter Superposition Model Scf Functions Ucn Detector Ions Titanium Epr
URL	查看原文
WOS记录号	WOS:000223526200017
引用统计	被引频次：28[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/321006/35634
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. Y. Wu,X. Y. Gao,W. Z. Yan,et al. Theoretical studies of the local structure for the trigonal Ti3+ center in LiF crystal[J]. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,2004,60(11):2531-2535.
APA	S. Y. Wu,X. Y. Gao,W. Z. Yan,&W. H. Wei.(2004).Theoretical studies of the local structure for the trigonal Ti3+ center in LiF crystal.Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,60(11),2531-2535.
MLA	S. Y. Wu,et al."Theoretical studies of the local structure for the trigonal Ti3+ center in LiF crystal".Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 60.11(2004):2531-2535.