Theoretical calculations of spin-Hamiltonian parameters for CsCdX3:Ni2+ (X = Cl, Br) crystals from the two-mechanism model

doi:10.1016/j.saa.2007.12.039

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	Theoretical calculations of spin-Hamiltonian parameters for CsCdX3:Ni2+ (X = Cl, Br) crystals from the two-mechanism model
	Fang Wang 1; Wu Xiao-Xuan 2; Zheng Wen-Chen 1,3
通讯作者	Zheng Wen-Chen(zhengwc1@163.com)
	2008-12-01
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 CsCdX3:Ni2+ (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.
关键词	Electron paramagnetic resonance (EPR) Crystal- and ligand-field theory Charge-transfer mechanism Ni2+ CsCdX3 (X = Cl Br)
资助者	National Natural Science Foundation of China ; CAAC Scientific Research Base of Civil Aviation Flight Technology and Safety
DOI	10.1016/j.saa.2007.12.039
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[10274054] ; CAAC Scientific Research Base of Civil Aviation Flight Technology and Safety
WOS研究方向	Spectroscopy
WOS类目	Spectroscopy
WOS记录号	WOS:000261118400001
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计	被引频次：5[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/321006/95204
专题	中国科学院金属研究所
通讯作者	Zheng Wen-Chen
作者单位	1.Sichuan Univ, Dept Mat Sci, Chengdu 610064, Peoples R China 2.Civil Aviat Flight Univ China, Dept Phys, Guanghan 618307, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Fang Wang,Wu Xiao-Xuan,Zheng Wen-Chen. Theoretical calculations of spin-Hamiltonian parameters for CsCdX3:Ni2+ (X = Cl, Br) crystals from the two-mechanism model[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2008,71(3):739-742.
APA	Fang Wang,Wu Xiao-Xuan,&Zheng Wen-Chen.(2008).Theoretical calculations of spin-Hamiltonian parameters for CsCdX3:Ni2+ (X = Cl, Br) crystals from the two-mechanism model.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,71(3),739-742.
MLA	Fang Wang,et al."Theoretical calculations of spin-Hamiltonian parameters for CsCdX3:Ni2+ (X = Cl, Br) crystals from the two-mechanism model".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 71.3(2008):739-742.