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

doi:10.1016/j.saa.2009.04.010

IMR OpenIR

	Investigations on the local angular distortions and the spin-Hamiltonian parameters for Ni+ in sulfides
	Zhang, Hua-Ming 1; Wu, Shao-Yi 1,2; Hu, Yue-Xia 1; Wang, Xue-Feng 1; Xu, Pei 1
通讯作者	Wu, Shao-Yi(wushaoyi@netease.com)
	2009-09-01
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 CuBS2:Ni+ and slight compression in AgGaS2: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.
关键词	Electron paramagnetic resonance Defect structures Crystal-fields and spin-Hamiltonians Ni+ CuAlS2 CuGaS2 AgGaS2
资助者	Academic Excellence of UESTC
DOI	10.1016/j.saa.2009.04.010
收录类别	SCI
语种	英语
资助项目	Academic Excellence of UESTC
WOS研究方向	Spectroscopy
WOS类目	Spectroscopy
WOS记录号	WOS:000268009400016
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计	被引频次：7[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/321006/96869
专题	中国科学院金属研究所
通讯作者	Wu, Shao-Yi
作者单位	1.Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Hua-Ming,Wu, Shao-Yi,Hu, Yue-Xia,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	Zhang, Hua-Ming,Wu, Shao-Yi,Hu, Yue-Xia,Wang, Xue-Feng,&Xu, Pei.(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	Zhang, Hua-Ming,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.