Theoretical study of local lattice structure of Fe3+-V-cd and Fe3+-Li+ systems in RbCdF3 and CsCdF3 crystals

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	Theoretical study of local lattice structure of Fe3+-V-cd and Fe3+-Li+ systems in RbCdF3 and CsCdF3 crystals; Theoretical study of local lattice structure of Fe3+-V-cd and Fe3+-Li+ systems in RbCdF3 and CsCdF3 crystals
	J. H. Li; X. Y. Kuang; M. L. Duan; Z. Y. Jiao
	2007 ; 2007
发表期刊	Solid State Communications ; Solid State Communications
ISSN	0038-1098 ; 0038-1098
卷号	141 期号:5 页码:279-283
摘要	A theoretical method for investigating the inter-relation between the electronic and the molecular structures of a 3d(5) ion in a tetragonal ligand-field has been established on the basis of a 252 x 252 complete energy matrix. By means of this method, the local structure of the Fe3+-V-cd and Fe3+-Li+ systems in RbCdF3:Fe3+ and CsCdF3:Fe3+ crystals are determined by the experimental EPR spectrum. Our calculation show that the local lattice structure around an octahedral Fe3+ center has a compression distortion along the crystalline axis in RbCdF3 as well as in CsCdF3 crystals, and that the compression magnitude of a tetragonal Fe3+-Li+ system is larger than that of the Fe3+-V-cd system. This may be ascribed to the fact that a Fe3+ ion replaces a Cd2+ ion and a Li+ ion substitutes for another Cd2+ ion next to the Fe3+ ion in the Fe3+-Li+ system, and the Li+ ion will shift to the Fe3+ ion, which pushes the F-1 ion toward the Fe3+ ion. Using this method, the experimental EPR parameters b(2)(o), b(4)(o) and b(4)(4) are also interpreted simultaneously. (C) 2006 Elsevier Ltd. All rights reserved.; A theoretical method for investigating the inter-relation between the electronic and the molecular structures of a 3d(5) ion in a tetragonal ligand-field has been established on the basis of a 252 x 252 complete energy matrix. By means of this method, the local structure of the Fe3+-V-cd and Fe3+-Li+ systems in RbCdF3:Fe3+ and CsCdF3:Fe3+ crystals are determined by the experimental EPR spectrum. Our calculation show that the local lattice structure around an octahedral Fe3+ center has a compression distortion along the crystalline axis in RbCdF3 as well as in CsCdF3 crystals, and that the compression magnitude of a tetragonal Fe3+-Li+ system is larger than that of the Fe3+-V-cd system. This may be ascribed to the fact that a Fe3+ ion replaces a Cd2+ ion and a Li+ ion substitutes for another Cd2+ ion next to the Fe3+ ion in the Fe3+-Li+ system, and the Li+ ion will shift to the Fe3+ ion, which pushes the F-1 ion toward the Fe3+ ion. Using this method, the experimental EPR parameters b(2)(o), b(4)(o) and b(4)(4) are also interpreted simultaneously. (C) 2006 Elsevier Ltd. All rights reserved.
部门归属	sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. 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;scu_kxy@163.com ; sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. 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;scu_kxy@163.com
关键词	Crystal Structure And Symmetry Crystal Structure And Symmetry Crystal And ligAnd Fields Crystal And ligAnd Fields Epr Epr Electron-paramagnetic-resonance Electron-paramagnetic-resonance Oxide Crystals Oxide Crystals Epr-spectra Epr-spectra Centers Centers Ions Ions Spectroscopy Spectroscopy Field Field Mn2 Mn2 Phase Phase Mgo Mgo
URL	查看原文 ; 查看原文
WOS记录号	WOS:000243798300009 ; WOS:000243798300009
引用统计	被引频次：3[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/321006/33639
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. H. Li,X. Y. Kuang,M. L. Duan,et al. Theoretical study of local lattice structure of Fe3+-V-cd and Fe3+-Li+ systems in RbCdF3 and CsCdF3 crystals, Theoretical study of local lattice structure of Fe3+-V-cd and Fe3+-Li+ systems in RbCdF3 and CsCdF3 crystals[J]. Solid State Communications, Solid State Communications,2007, 2007,141, 141(5):279-283, 279-283.
APA	J. H. Li,X. Y. Kuang,M. L. Duan,&Z. Y. Jiao.(2007).Theoretical study of local lattice structure of Fe3+-V-cd and Fe3+-Li+ systems in RbCdF3 and CsCdF3 crystals.Solid State Communications,141(5),279-283.
MLA	J. H. Li,et al."Theoretical study of local lattice structure of Fe3+-V-cd and Fe3+-Li+ systems in RbCdF3 and CsCdF3 crystals".Solid State Communications 141.5(2007):279-283.