Theoretical study of local lattice structure of Mn2+ in perovskite fluorides A(2)MF(4) (A = K, Rb; M = Mg, Zn, Cd) series

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	Theoretical study of local lattice structure of Mn2+ in perovskite fluorides A(2)MF(4) (A = K, Rb; M = Mg, Zn, Cd) series; Theoretical study of local lattice structure of Mn2+ in perovskite fluorides A(2)MF(4) (A = K, Rb; M = Mg, Zn, Cd) series
	M. L. Duan; X. Y. Kuang; J. H. Li; Z. Y. Jiao
	2007 ; 2007
发表期刊	Journal of Physics and Chemistry of Solids ; Journal of Physics and Chemistry of Solids
ISSN	0022-3697 ; 0022-3697
卷号	68 期号:2 页码:299-304
摘要	A theoretical method for investigating the inter-relation between the molecular structure and electronic structure has been established on the basis of the 252 x 252 complete energy matrices for a 3d(5) configuration ion in a tetragonal ligand field. By means of this method, which is independent of the X-ray diffraction, the local structure of the paramagnetic Mn2+ ion in perovskite fluorides A(2)MF(4) (A = K, Rb; M = Zn, Me. Cd) are determined directly by analyzing the EPR spectrum of octahedral Mn2+ center in A(2)MF(4) crystals and the optical absorption spectrum of the (MnF6)(4-) cluster. It is shown that, comparing with the octahedral cubic structure, the local microstructure in the vicinity of Mn2+ displays an elongated distortion when b(2)(0) > 0 and a compressed distortion when b(2)(0) < 0, and Delta R vs. 10(4)b(2)(0) as well as Delta R vs. 10(4)b(4)(0) in the distortion region is, respectively, approximately linear. Simultaneously, the theoretical zero-field-splitting parameters b(2)(0), b(4)(0) and b(4)(4) are in good agreement with the experimental values. (c) 2006 Elsevier Ltd. All rights reserved.; A theoretical method for investigating the inter-relation between the molecular structure and electronic structure has been established on the basis of the 252 x 252 complete energy matrices for a 3d(5) configuration ion in a tetragonal ligand field. By means of this method, which is independent of the X-ray diffraction, the local structure of the paramagnetic Mn2+ ion in perovskite fluorides A(2)MF(4) (A = K, Rb; M = Zn, Me. Cd) are determined directly by analyzing the EPR spectrum of octahedral Mn2+ center in A(2)MF(4) crystals and the optical absorption spectrum of the (MnF6)(4-) cluster. It is shown that, comparing with the octahedral cubic structure, the local microstructure in the vicinity of Mn2+ displays an elongated distortion when b(2)(0) > 0 and a compressed distortion when b(2)(0) < 0, and Delta R vs. 10(4)b(2)(0) as well as Delta R vs. 10(4)b(4)(0) in the distortion region is, respectively, approximately linear. Simultaneously, the theoretical zero-field-splitting parameters b(2)(0), b(4)(0) and b(4)(4) are in good agreement with the experimental values. (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 Fields Crystal Fields Crystal Structure Crystal Structure Electronic Structure Electronic Structure Zero-field Splittings Zero-field Splittings Crystals Crystals Ions Ions Spectroscopy Spectroscopy Luminescence Luminescence Resonance Resonance Epr Epr
URL	查看原文 ; 查看原文
WOS记录号	WOS:000244406600029 ; WOS:000244406600029
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/321006/33512
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	M. L. Duan,X. Y. Kuang,J. H. Li,et al. Theoretical study of local lattice structure of Mn2+ in perovskite fluorides A(2)MF(4) (A = K, Rb; M = Mg, Zn, Cd) series, Theoretical study of local lattice structure of Mn2+ in perovskite fluorides A(2)MF(4) (A = K, Rb; M = Mg, Zn, Cd) series[J]. Journal of Physics and Chemistry of Solids, Journal of Physics and Chemistry of Solids,2007, 2007,68, 68(2):299-304, 299-304.
APA	M. L. Duan,X. Y. Kuang,J. H. Li,&Z. Y. Jiao.(2007).Theoretical study of local lattice structure of Mn2+ in perovskite fluorides A(2)MF(4) (A = K, Rb; M = Mg, Zn, Cd) series.Journal of Physics and Chemistry of Solids,68(2),299-304.
MLA	M. L. Duan,et al."Theoretical study of local lattice structure of Mn2+ in perovskite fluorides A(2)MF(4) (A = K, Rb; M = Mg, Zn, Cd) series".Journal of Physics and Chemistry of Solids 68.2(2007):299-304.