Investigations on the local angular distortions and the spin-Hamiltonian parameters for Ni(+) in sulfides

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	Investigations on the local angular distortions and the spin-Hamiltonian parameters for Ni(+) in sulfides
	H. M. Zhang; S. Y. Wu; Y. X. Hu; X. F. Wang; P. Xu
	2009
发表期刊	Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy
ISSN	1386-1425
卷号	73 期号:5 页码:879-883
摘要	The local angular distortions and the spin-Hamiltonian parameters (the g factors and the hyperfine parameters) for Ni(+) in ABS(2) (A=Cu, Ag; B=Al, Ga) ternary sulfides are theoretically investigated from the perturbation formulas of these parameters for 3d(9) ions in a tetragonally distorted tetrahedron. In view of the strong covalency of such systems, the ligand orbital and spin-orbit coupling contributions are taken into account using the cluster approach. The local impurity-ligand bond angles in the Ni(+) centers are found to be about 1.4-4.5 degrees smaller than those of the host monovalent A sites in the pure crystals, due to size mismatching substitution. As a result, the ligand tetrahedra exhibit slight elongation in CuBS(2):Ni(+) and slight compression in AgGaS(2):Ni(+). The calculated spin-Hamiltonian parameters, optical transitions and the relative intensity ratios show reasonable agreement with the experimental data. (C) 2009 Elsevier B.V. All rights reserved.
部门归属	[zhang, hua-ming; wu, shao-yi; hu, yue-xia; wang, xue-feng; xu, pei] univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. [wu, shao-yi] 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 Defect Structures Crystal-fields And Spin-hamiltonians Ni(+) Cuals(2) Cugas(2) Aggas(2) Electron-paramagnetic Resonance Atomic Screening Constants Chalcopyrite Semiconductors Optical-properties Epr Parameters Scf Functions Site Dependence Aggas2 Ions
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32541
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. M. Zhang,S. Y. Wu,Y. X. Hu,et al. Investigations on the local angular distortions and the spin-Hamiltonian parameters for Ni(+) in sulfides[J]. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,2009,73(5):879-883.
APA	H. M. Zhang,S. Y. Wu,Y. X. Hu,X. F. Wang,&P. Xu.(2009).Investigations on the local angular distortions and the spin-Hamiltonian parameters for Ni(+) in sulfides.Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,73(5),879-883.
MLA	H. M. Zhang,et al."Investigations on the local angular distortions and the spin-Hamiltonian parameters for Ni(+) in sulfides".Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 73.5(2009):879-883.