Theoretical investigation of zero-field splitting and local structure distortion for a substitution of Fe3+ ion in CdCl2 crystal

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	Theoretical investigation of zero-field splitting and local structure distortion for a substitution of Fe3+ ion in CdCl2 crystal
	C. Lu; X. Y. Kuang; X. Yang; X. M. Tan
	2007
发表期刊	Journal of Physics and Chemistry of Solids
ISSN	0022-3697
卷号	68 期号:9 页码:1774-1778
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.
部门归属	sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;kuang, xy (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;palc@163.com
关键词	Electron Paramagnetic Resonance Paramagnetic-resonance Spectra Temperature-variation Superposition Model Spin Relaxation Spectroscopy Epr Chloride Mn2++
URL	查看原文
WOS记录号	WOS:000249770000023
引用统计	被引频次：1[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/321006/33733
专题	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.