Investigations of the EPR parameters for the tetrahedral FeX4 (-) clusters in AgX (X = Cl, Br)

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	Investigations of the EPR parameters for the tetrahedral FeX4 (-) clusters in AgX (X = Cl, Br)
	B. T. Song ; S. Y. Wu ; M. Q. Kuang ; Z. H. Zhang
刊名	Condensed Matter Physics
	2012
卷号	15 期号:1
关键词	crystal-fields and spin Hamiltonians electron paramagnetic resonance (EPR) atomic screening constants transition metal ions magnetic-properties resonance-spectra optical spectra cubic-crystals scf functions complexes field impurities
ISSN号	1607-324X
中文摘要	The EPR parameters g factors and the superhyperfine parameters for the tetrahedral [FeX4](-) clusters in AgX (X = Cl, Br) are theoretically investigated from the perturbation formulas of these parameters for a 3d(5) ion under tetrahedra by considering both the crystal-field and charge transfer contributions. The related model parameters are quantitatively determined from the cluster approach in a uniform way. The g-shift Delta g (= g-g(s), where g(s) approximate to 2.0023 is the spin only value) from the charge transfer contribution is opposite (positive) in sign and much larger in magnitude as compared with that from the crystal-field one. The importance of the charge transfer contribution increases rapidly with increasing the covalency and the spin-orbit coupling coefficient of the ligand and thus exhibits the order of AgCl < AgBr. The unpaired spin densities of the halogen ns, np sigma and np pi orbitals are quantitatively determined from the related molecular orbital coefficients based on the cluster approach.
原文出处	://WOS:000302889000008
公开日期	2013-02-05
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/60229]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	B. T. Song,S. Y. Wu,M. Q. Kuang,et al. Investigations of the EPR parameters for the tetrahedral FeX4 (-) clusters in AgX (X = Cl, Br)[J]. Condensed Matter Physics,2012,15(1).
APA	B. T. Song,S. Y. Wu,M. Q. Kuang,&Z. H. Zhang.(2012).Investigations of the EPR parameters for the tetrahedral FeX4 (-) clusters in AgX (X = Cl, Br).Condensed Matter Physics,15(1).
MLA	B. T. Song,et al."Investigations of the EPR parameters for the tetrahedral FeX4 (-) clusters in AgX (X = Cl, Br)".Condensed Matter Physics 15.1(2012).