Theoretical studies of the local structure for the trigonal Ti3+ center in LiF crystal
文献类型：期刊论文
| 作者 | S. Y. Wu ; X. Y. Gao ; W. Z. Yan ; W. H. Wei |
| 刊名 | Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy
 |
| 出版日期 | 2004 |
| 卷号 | 60期号:11页码:2531-2535 |
| 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 |
| ISSN号 | 1386-1425 |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/35634]  |
| 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 | 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. |
入库方式： OAI收割
来源：金属研究所
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