Theoretical study of spin singlets contributions to zero-field splitting and local lattice structure of Cr(2+) in CdGa(2)S(4)

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	Theoretical study of spin singlets contributions to zero-field splitting and local lattice structure of Cr(2+) in CdGa(2)S(4)
	Y. Li; X. Y. Kuang; Z. Li; M. L. Gao
	2009
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 CdGa(2)S(4):Cr(2+) system are determined by the experimental EPR zero-field splitting (ZFS) spectra. Our results show that the local structure around Cr(2+) 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 Cr(2+) ions in CdGa(2)S(4) 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.
部门归属	[li, yang; kuang, xiao-yu; li, zhe; li, ying; gao, ming-liang] 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	Crystal Structure And Symmetry Crystal And ligAnd Fields Epr Luminescence Quantum Efficiency Nanocrystalline Znsmn2++ Triplet Contribution Tetragonal Sites Zns Ions Epr Nanoparticles Absorption Spectra
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32045
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. Li,X. Y. Kuang,Z. Li,et al. Theoretical study of spin singlets contributions to zero-field splitting and local lattice structure of Cr(2+) in CdGa(2)S(4)[J]. Journal of Alloys and Compounds,2009,484(1-2):472-476.
APA	Y. Li,X. Y. Kuang,Z. Li,&M. L. Gao.(2009).Theoretical study of spin singlets contributions to zero-field splitting and local lattice structure of Cr(2+) in CdGa(2)S(4).Journal of Alloys and Compounds,484(1-2),472-476.
MLA	Y. Li,et al."Theoretical study of spin singlets contributions to zero-field splitting and local lattice structure of Cr(2+) in CdGa(2)S(4)".Journal of Alloys and Compounds 484.1-2(2009):472-476.