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

doi:10.1016/j.saa.2003.12.031

IMR OpenIR

	Theoretical studies of the local structure for the trigonal Ti3+ center in LiF crystal
	Wu, SY ; Gao, XY ; Yan, WZ ; Wei, WH
通讯作者	Wu, SY(wushaoyi@netease.com)
	2004-09-01
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.
关键词	defect structure electron paramagnetic resonance (EPR) crystal- and ligand-field theory Ti3+ LiF
DOI	10.1016/j.saa.2003.12.031
收录类别	SCI
语种	英语
WOS研究方向	Spectroscopy
WOS类目	Spectroscopy
WOS记录号	WOS:000223526200017
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/81495
通讯作者	Wu, SY
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	Wu, SY,Gao, XY,Yan, WZ,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	Wu, SY,Gao, XY,Yan, WZ,&Wei, WH.(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	Wu, SY,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.