Theoretical study of local crystal structure in KZnF3 : Fe3+ system

doi:10.1016/j.jpcs.2004.08.035

IMR OpenIR

	Theoretical study of local crystal structure in KZnF3 : Fe3+ system
	Huang, XF ; Kuang, XY ; Lu, W
通讯作者	Kuang, XY()
	2005
发表期刊	JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
ISSN	0022-3697
卷号	66 期号:1 页码:109-114
摘要	An analysis of the relationship between the EPR trigonal-field parameters and the local crystal structure of KZnF3:Fe3+ system is presented by diagonalizing the complete energy matrices for a d(5) configuration ion in a trigonal crystal field. We propose a two-layer-ligand model, in which the ligands consist of six nearest-neighbor F- ions in the first layer and eight next nearest-neighbor K+ ions in the second layer. The calculation indicates that the local structure distortion of KZnF3:Fe3+ system is due to the displacement of a K+ ion along C-3 axis towards the Fe3+ ion, which leads to the shift of the F- ions away from C-3 axis. By simulating the EPR low-symmetry parameters D and (a-F), the distorted angles between the Fe3+-F- bonds and C-3 axis are determined, Deltatheta(1)=2.58degrees, Deltatheta(2)=-1.4degrees at room temperature (300 K) and Deltatheta(1)=2.84degrees, Deltatheta(2)=-1.4degrees at low temperature (77 K). Those results are in good agreement with the experimental findings Deltatheta(1)=2.8 +/- 0.3degrees and Deltatheta(2)=-1.1 +/- 0.3. (C) 2004 Published by Elsevier Ltd.
DOI	10.1016/j.jpcs.2004.08.035
收录类别	SCI
语种	英语
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Multidisciplinary ; Physics, Condensed Matter
WOS记录号	WOS:000226342900016
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/83196
通讯作者	Kuang, XY
作者单位	1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Huang, XF,Kuang, XY,Lu, W. Theoretical study of local crystal structure in KZnF3 : Fe3+ system[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS,2005,66(1):109-114.
APA	Huang, XF,Kuang, XY,&Lu, W.(2005).Theoretical study of local crystal structure in KZnF3 : Fe3+ system.JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS,66(1),109-114.
MLA	Huang, XF,et al."Theoretical study of local crystal structure in KZnF3 : Fe3+ system".JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 66.1(2005):109-114.