Theoretical investigation of local lattice structure of the tetragonal FeF5O cluster in KMgF3 : Fe3+ crystal

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	Theoretical investigation of local lattice structure of the tetragonal FeF5O cluster in KMgF3 : Fe3+ crystal
	Z. Y. Jiao; X. Y. Kuang; S. H. Ma; J. H. Li; M. L. Duan
	2008
发表期刊	Journal of Alloys and Compounds
ISSN	0925-8388
卷号	458 期号:1-2 页码:548-552
摘要	The relationship between the electronic and molecular structure has been established based on the complete energy matrices for a 3d(5) configuration ion in a tetragonal ligand-field. By diagonalizing the complete energy matrices, the zero-field splitting parameters and the local lattice structure of the tetragonal FeF5O cluster in KMgF3:Fe3+ crystal have been studied. The distortion of local lattice distortion structure parameters Delta R-1 = 0.10464 angstrom and Delta R-2 = 0.10094 angstrom are determined. Simultaneously, the local lattice structure parameters R-1 = 1.88936 angstrom and R-2 = 1.89306 angstrom, which reflect the interactions between impurity and crystal lattice, are determined from our calculation. (C) 2007 Elsevier B.V. All rights reserved.
部门归属	[jiao, zhao-yong; kuang, xiao-yu; li, jin-hong; duan, mei-ling] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [jiao, zhao-yong; ma, shu-hong] henan normal univ, dept phys, xinxiang 453007, peoples r china. [kuang, xiao-yu] acad sinica, int ctr mat phys, shenyang 110016, peoples r china.;kuang, xy (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;zhy_jiao@sina.com scu_kxy@163.com
关键词	The Zero-field Splitting Parameters Complete Energy Matrices Local Lattice Structure Superposition-model Analysis Spin-hamiltonian Parameters Paramagnetic-resonance Zno Epr Spectra Sites Field Ions Mn2++
URL	查看原文
WOS记录号	WOS:000256641200097
引用统计	被引频次：2[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/321006/32848
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Z. Y. Jiao,X. Y. Kuang,S. H. Ma,et al. Theoretical investigation of local lattice structure of the tetragonal FeF5O cluster in KMgF3 : Fe3+ crystal[J]. Journal of Alloys and Compounds,2008,458(1-2):548-552.
APA	Z. Y. Jiao,X. Y. Kuang,S. H. Ma,J. H. Li,&M. L. Duan.(2008).Theoretical investigation of local lattice structure of the tetragonal FeF5O cluster in KMgF3 : Fe3+ crystal.Journal of Alloys and Compounds,458(1-2),548-552.
MLA	Z. Y. Jiao,et al."Theoretical investigation of local lattice structure of the tetragonal FeF5O cluster in KMgF3 : Fe3+ crystal".Journal of Alloys and Compounds 458.1-2(2008):548-552.