Theoretical calculations of spin-Hamiltonian parameters for CsCdX(3):Ni(2+) (X = Cl, Br) crystals from the two-mechanism model

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	Theoretical calculations of spin-Hamiltonian parameters for CsCdX(3):Ni(2+) (X = Cl, Br) crystals from the two-mechanism model
	W. Fang; X. X. Wu; W. C. Zheng
	2008
发表期刊	Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy
ISSN	1386-1425
卷号	71 期号:3 页码:739-742
摘要	The high-order perturbation formulas of spin-Hamiltonian (SH) parameters (g factors g(\|\|),g(perpendicular to) and zero-field splitting D) for 3d(x) ions in trigonal octahedral sites of crystals are derived considering not only the crystal-field (CF) mechanism, but also the charge-transfer (CT) mechanism (which is neglected in the extensively used CF theory). From these formulas and by considering the suitable impurity-induced local lattice relaxation. the SH parameters of CsCdX(3):Ni(2+) (X = Cl, Br) crystals are calculated. The results are in reasonable agreement with the experimental values. The sign of Q(CT) (Q = Delta g(\|\|). Delta g(perpendicular to) or D. where the g-shift Delta g(i) = g(i) - g(c). g(c) approximate to 2.0023 is the free-electron value) due to CT mechanism is the same as that of the corresponding Q(CF) due to CIF mechanism. The relative importance of CT mechanism (characterized by Q(CT)/Q(CF)) increases with the, increasing atomic number of ligand X. So. for 3d(n) ion clusters in crystals with heavy element ligand ion (e.g., Br(-)), the reasonable explanations of SH parameters should contain the contributions from both CF and CT mechanisms. (C) 2008 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;zhengwc1@163.com
关键词	Electron Paramagnetic Resonance (Epr) Crystal- And ligAnd-field Theory Charge-transfer Mechanism Ni(2+) Cscdx(3) (x = Cl Br) Atomic Screening Constants Excited-state Resonance-spectra Epr Parameters Scf Functions Ions Spectroscopy Vanadium(Ii) Nickel(Ii) Absorption
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32741
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 calculations of spin-Hamiltonian parameters for CsCdX(3):Ni(2+) (X = Cl, Br) crystals from the two-mechanism model[J]. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,2008,71(3):739-742.
APA	W. Fang,X. X. Wu,&W. C. Zheng.(2008).Theoretical calculations of spin-Hamiltonian parameters for CsCdX(3):Ni(2+) (X = Cl, Br) crystals from the two-mechanism model.Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,71(3),739-742.
MLA	W. Fang,et al."Theoretical calculations of spin-Hamiltonian parameters for CsCdX(3):Ni(2+) (X = Cl, Br) crystals from the two-mechanism model".Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 71.3(2008):739-742.