Theoretical studies of the spin Hamiltonian parameters and the local structures for M2+ (M = Co, Mn, V and Ni) ions in CsMgCl3

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	Theoretical studies of the spin Hamiltonian parameters and the local structures for M2+ (M = Co, Mn, V and Ni) ions in CsMgCl3
	S. Y. Wu; W. Z. Yan; X. Y. Gao
	2004
发表期刊	Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy
ISSN	1386-1425
卷号	60 期号:3 页码:701-707
摘要	The spin Hamiltonian parameters (zero-field splitting D, g factors g(parallel to), g(perpendicular to) and hyperfine structure constants A(parallel to), A(perpendicular to)) for M2+ (M = Co, Mn, V and Ni) ions in CsMgCl3 are studied by using the perturbation formulas of the spin Hamiltonian parameters for 3d(n) (n = 7, 5, 3, 8) ions in trigonal symmetry based on the cluster approach. In these formulas, the contributions to the spin Hamiltonian parameters from the admixture of d orbitals of the central ions with the p orbitals of the ligands and from the trigonal distortion are included and the parameters related to these effects can be obtained from the optical spectra and the local structures of the studied systems. Based on the studies, it is found that the local trigonal distortion angle beta in the M2+ impurity center is unlike that beta(H) (approximate to51.71degrees) in the host CsMgCl3. The spin Hamiltonian parameters for these divalent ions in CsMgCl3 are also satisfactorily explained by using the local angle beta. The validity of the results is discussed. (C) 2003 Elsevier B.V. All rights reserved.
部门归属	univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;wu, sy (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china;wushaoyi@netease.com
关键词	Electron Paramagnetic Resonance M2++(m = Co Crystal-field Theory And Spin Mn Hamiltonians v And Ni) Local Structure Csmgcl3 Acoustic Paramagnetic Resonance Atomic Screening Constants Superposition Model Tetragonal Symmetry Crystal-structure Epr Parameters Scf Functions Sites Absorption Fluoride
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WOS记录号	WOS:000188890200027
引用统计	被引频次：35[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/321006/35636
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. Y. Wu,W. Z. Yan,X. Y. Gao. Theoretical studies of the spin Hamiltonian parameters and the local structures for M2+ (M = Co, Mn, V and Ni) ions in CsMgCl3[J]. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,2004,60(3):701-707.
APA	S. Y. Wu,W. Z. Yan,&X. Y. Gao.(2004).Theoretical studies of the spin Hamiltonian parameters and the local structures for M2+ (M = Co, Mn, V and Ni) ions in CsMgCl3.Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,60(3),701-707.
MLA	S. Y. Wu,et al."Theoretical studies of the spin Hamiltonian parameters and the local structures for M2+ (M = Co, Mn, V and Ni) ions in CsMgCl3".Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 60.3(2004):701-707.