Theoretical study of local lattice structure of (FeOF5)(4-) cluster in diamagnetic pervoskite RbCdF3

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	Theoretical study of local lattice structure of (FeOF5)(4-) cluster in diamagnetic pervoskite RbCdF3; Theoretical study of local lattice structure of (FeOF5)(4-) cluster in diamagnetic pervoskite RbCdF3
	M. L. Duan; X. Y. Kuang; J. H. Li; Z. Y. Jiao
	2008 ; 2008
发表期刊	Molecular Physics ; Molecular Physics
ISSN	0026-8976 ; 0026-8976
卷号	106 期号:5 页码:723-728
摘要	A theoretical method for studying the local structure of a doped system has been established on the basis of a 252 x 252 complete energy matrix in a tetragonal ligand-field. By analysing the EPR spectrum of an (FeOF5)(4-) cluster in diamagnetic perovskites RbCdF3, the local structure parameters R-1 and R-2 of RbCdF3 crystal, doped with iron ion, has been determined using a more sensitive (FeOF5)(4-) than (FeF6)(3-) cluster as a probe. The calculations can be reasonably explained by electrostatic interaction and simultaneously can provide a satisfactory explanation of the large EPR parameter b(2)(0); A theoretical method for studying the local structure of a doped system has been established on the basis of a 252 x 252 complete energy matrix in a tetragonal ligand-field. By analysing the EPR spectrum of an (FeOF5)(4-) cluster in diamagnetic perovskites RbCdF3, the local structure parameters R-1 and R-2 of RbCdF3 crystal, doped with iron ion, has been determined using a more sensitive (FeOF5)(4-) than (FeF6)(3-) cluster as a probe. The calculations can be reasonably explained by electrostatic interaction and simultaneously can provide a satisfactory explanation of the large EPR parameter b(2)(0)
部门归属	[duan, mei ling; kuang, xiao yu; li, jin hong; jiao, zhao yong] sichuan univ, inst atom & mol phys, chengdu 610065, 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;scu_kuang@163.com ; [duan, mei ling; kuang, xiao yu; li, jin hong; jiao, zhao yong] sichuan univ, inst atom & mol phys, chengdu 610065, 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;scu_kuang@163.com
关键词	Local Structure Local Structure Complete Energy Matrix Complete Energy Matrix (Feof5)(4-) Cluster (Feof5)(4-) Cluster Epr Epr Spin-hamiltonian Parameters Spin-hamiltonian Parameters Electron-paramagnetic-res Electron-paramagnetic-res Epr Epr Investigations Investigations Resonance Resonance Coordination Coordination Crystals Crystals Spectra Spectra Ions Ions Perovskites Perovskites Complexes Complexes
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WOS记录号	WOS:000256998900011 ; WOS:000256998900011
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32729
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 (FeOF5)(4-) cluster in diamagnetic pervoskite RbCdF3, Theoretical study of local lattice structure of (FeOF5)(4-) cluster in diamagnetic pervoskite RbCdF3[J]. Molecular Physics, Molecular Physics,2008, 2008,106, 106(5):723-728, 723-728.
APA	M. L. Duan,X. Y. Kuang,J. H. Li,&Z. Y. Jiao.(2008).Theoretical study of local lattice structure of (FeOF5)(4-) cluster in diamagnetic pervoskite RbCdF3.Molecular Physics,106(5),723-728.
MLA	M. L. Duan,et al."Theoretical study of local lattice structure of (FeOF5)(4-) cluster in diamagnetic pervoskite RbCdF3".Molecular Physics 106.5(2008):723-728.