Theoretical investigation of zero-field splitting and local structure distortion for a substitution of Fe3+ ion in CdCl2 crystal
文献类型：期刊论文
| 作者 | C. Lu ; X. Y. Kuang ; X. Yang ; X. M. Tan |
| 刊名 | Journal of Physics and Chemistry of Solids
 |
| 出版日期 | 2007 |
| 卷号 | 68期号:9页码:1774-1778 |
| 关键词 | electron paramagnetic resonance paramagnetic-resonance spectra temperature-variation superposition model spin relaxation spectroscopy epr chloride mn2+ |
| ISSN号 | 0022-3697 |
| 中文摘要 | A theoretical method for studying the inter-relation between electron and molecule structure is proposed on the basis of the complete energy matrices of the electron-electron repulsion, the ligand-field and the spin-orbit coupling for d(5) configuration ion in a trigonal ligand-field. As an application, the local distortion structure of (FeCl6)(3-) coordination complex for Fe3+ ions doped into CdCl2 is investigated. Both the second-order zero-field splitting parameter b(2)(0) and fourth-order zero-field splitting parameter b(4)(0) are considered simultaneously in the structural investigation. By diagonalizing the complete energy matrices, the local structure distortion parameters Delta R = -0.24 angstrom, Delta theta = 2.137 degrees at 26 K and Delta R = -0.203 angstrom, Delta theta = 2.515 degrees at 225 K for Fe3+ ions in CdCl2 are determined. These results elucidate a microscopic origin of various ligand-field parameters which are usually used empirically for the interpretation of electron paramagnetic resonance results. It is found that the theoretical results are in good agreement with the experimental values. (C) 2007 Elsevier Ltd. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/33733]  |
| 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 | C. Lu,X. Y. Kuang,X. Yang,et al. Theoretical investigation of zero-field splitting and local structure distortion for a substitution of Fe3+ ion in CdCl2 crystal[J]. Journal of Physics and Chemistry of Solids,2007,68(9):1774-1778. |
| APA | C. Lu,X. Y. Kuang,X. Yang,&X. M. Tan.(2007).Theoretical investigation of zero-field splitting and local structure distortion for a substitution of Fe3+ ion in CdCl2 crystal.Journal of Physics and Chemistry of Solids,68(9),1774-1778. |
| MLA | C. Lu,et al."Theoretical investigation of zero-field splitting and local structure distortion for a substitution of Fe3+ ion in CdCl2 crystal".Journal of Physics and Chemistry of Solids 68.9(2007):1774-1778. |
入库方式： OAI收割
来源：金属研究所
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