Theoretical studies of spin-Hamiltonian parameters for Ni2+ ions in CsMgX3 (X = Cl, Br, I) crystals from the two-mechanism model

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	Theoretical studies of spin-Hamiltonian parameters for Ni2+ ions in CsMgX3 (X = Cl, Br, I) crystals from the two-mechanism model
	W. Fang; X. X. Wu; W. C. Zheng
	2008
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	403 期号:12 页码:2000-2003
摘要	In this paper, the high-order perturbation formulas of spin-Hamiltonian (SH) parameters (g factors g(parallel to), g(perpendicular to) and zero-field splitting D), including both the crystal-field (CF) and for the first tune charge-transfer (CT) mechanisms, are established for 3d(8) ions in trigonal octahedral clusters. By using these formulas, the SH parameters of Ni2+ ions in CSMgX3 (X = Cl, Br, 1) crystals are calculated. The results are consistent with the experimental values. The calculations suggest that the sign of Q(CT) (Q = Delta g(parallel to), Delta g(perpendicular to) or D, where the g-shift Delta g(i) = g(i)-g(e), g(e)approximate to 2.0023 is the value of free-electron) due to CT mechanism is the same as that of the corresponding Q(CF) due to CF mechanism, and the relative importance of CT mechanism (characterized by Q(CT)/Q(CF)) increases with the increasing atomic number of ligand X. So, for the 3d(n) MLm clusters with ligand having large atomic number, the reasonable theoretical explanations of all SH parameters should take both CF and CT tnechanisms into account. The defect structure of (NiX6)(4-) impurity centers in CSMgX3:Ni2+ crystals is also considered in our model. (c) 2007 Elsevier B.V. All rights reserved.
部门归属	[fang wang; zheng wen-chen] sichuan univ, dept mat sci, chengdu 610064, peoples r china. [wu xiao-xuan] civil aviat flight univ china, dept phys, guanghan 618307, peoples r china. [zheng wen-chen] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;zheng, wc (reprint author), sichuan univ, dept mat sci, chengdu 610064, peoples r china;zhengwcl@163.com
关键词	Spin-hamiltonian (Sh) Parameters Electron Paramagnetic Resonance (Epr) Crystal- And ligAnd-field Theory Charge-transfer Mechanism Ni2++ Csmgx3 (x =cl Br i) Linear-chain Lattices Spectroscopic Properties G-values Field Csmgbr3 Cscdbr3 Spectra Epr
URL	查看原文
WOS记录号	WOS:000256164800006
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/321006/32743
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	W. Fang,X. X. Wu,W. C. Zheng. Theoretical studies of spin-Hamiltonian parameters for Ni2+ ions in CsMgX3 (X = Cl, Br, I) crystals from the two-mechanism model[J]. Physica B-Condensed Matter,2008,403(12):2000-2003.
APA	W. Fang,X. X. Wu,&W. C. Zheng.(2008).Theoretical studies of spin-Hamiltonian parameters for Ni2+ ions in CsMgX3 (X = Cl, Br, I) crystals from the two-mechanism model.Physica B-Condensed Matter,403(12),2000-2003.
MLA	W. Fang,et al."Theoretical studies of spin-Hamiltonian parameters for Ni2+ ions in CsMgX3 (X = Cl, Br, I) crystals from the two-mechanism model".Physica B-Condensed Matter 403.12(2008):2000-2003.