Theoretical study of spin singlets contributions to zero-field splitting and local lattice structure of Cr2+ in CdGa2S4

doi:10.1016/j.jallcom.2009.04.135

IMR OpenIR

	Theoretical study of spin singlets contributions to zero-field splitting and local lattice structure of Cr2+ in CdGa2S4
	Li, Yang 1; Kuang, Xiao-Yu 1,2; Li, Zhe 1; Li, Ying 1; Gao, Ming-Liang 1
通讯作者	Kuang, Xiao-Yu(scu_kuang@163.com)
	2009-09-18
发表期刊	JOURNAL OF ALLOYS AND COMPOUNDS
ISSN	0925-8388
卷号	484 期号:1-2 页码:472-476
摘要	A theoretical method for investigating the inter-relation between electronic and the molecular structures of a d(4) ion in a tetragonal ligand-field has been established on the basis of 210 x 210 complete energy matrix within a weak-field-representation. Using the method, the local structure parameters of CdGa2S4:Cr2+ system are determined by the experimental EPR zero-field splitting (ZFS) spectra. Our results show that the local structure around Cr2+ is a compression distortion and the local lattice structure parameters R = 2.46 angstrom and theta = 57.63 degrees are determined. Moreover, the contributions of the spin singlets to ZFS parameters of Cr2+ ions in CdGa2S4 crystals are investigated for the first time. The results indicate that the spin singlets contributions to ZFS parameter D are negligible, but the contributions to ZFS parameters a and F cannot be neglected. (C) 2009 Published by Elsevier B.V.
关键词	Crystal structure and symmetry Crystal and ligand fields EPR
资助者	National Natural Science Foundation of China ; Doctoral Education fund of Education Ministry of China
DOI	10.1016/j.jallcom.2009.04.135
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[10774103] ; Doctoral Education fund of Education Ministry of China[20050610011]
WOS研究方向	Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000271334900089
出版者	ELSEVIER SCIENCE SA
引用统计	被引频次：1[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/321006/95854
专题	中国科学院金属研究所
通讯作者	Kuang, Xiao-Yu
作者单位	1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 2.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Li, Yang,Kuang, Xiao-Yu,Li, Zhe,et al. Theoretical study of spin singlets contributions to zero-field splitting and local lattice structure of Cr2+ in CdGa2S4[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2009,484(1-2):472-476.
APA	Li, Yang,Kuang, Xiao-Yu,Li, Zhe,Li, Ying,&Gao, Ming-Liang.(2009).Theoretical study of spin singlets contributions to zero-field splitting and local lattice structure of Cr2+ in CdGa2S4.JOURNAL OF ALLOYS AND COMPOUNDS,484(1-2),472-476.
MLA	Li, Yang,et al."Theoretical study of spin singlets contributions to zero-field splitting and local lattice structure of Cr2+ in CdGa2S4".JOURNAL OF ALLOYS AND COMPOUNDS 484.1-2(2009):472-476.