Spin Hamiltonian parameters and local structures for tetragonal and orthorhombic Ir2+ centers in AgCl

doi:10.1080/14786430903369585

IMR OpenIR

	Spin Hamiltonian parameters and local structures for tetragonal and orthorhombic Ir2+ centers in AgCl
	Hu, Yue-Xia 1; Wu, Shao-Yi 1,2; Wang, Xue-Feng 1
通讯作者	Wu, Shao-Yi(wushaoyi@netease.com)
	2010
发表期刊	PHILOSOPHICAL MAGAZINE
ISSN	1478-6435
卷号	90 期号:11 页码:1391-1400
摘要	The perturbation formulae of the spin Hamiltonian parameters ( the anisotropic g factors, hyperfine structure constants and superhyperfine parameters) are established for a 5d(7) ion in an orthorhombically elongated octahedron based on the cluster approach. These formulae are applied to the theoretical studies of the EPR spectra and the local structures for the tetragonal and orthorhombic Ir2+ centers in AgCl. For the tetragonal Ir2+ center, the uncompensated substitutional [IrCl6](4) cluster is found to experience a relative elongation of about 0.08 angstrom along the C-4 axis due to the Jahn-Teller effect. For the orthorhombic center, the ligand octahedron also suffers Jahn-Teller elongation (by about 0.08 angstrom) along the [001] (or Z) axis. Meanwhile, the ligand Cl intervening in the impurity Ir2+ and the next nearest neighbor silver vacancy V-Ag along the [100] (or X) axis may undergo an inward displacement of 0.004 angstrom towards the center of the octahedron due to electrostatic repulsion of the V-Ag. The calculated spin Hamiltonian parameters based on the above local structures show good agreement with experimental data for both centers.
关键词	electron paramagnetic resonance crystal and spin Hamiltonians Ir2+ AgCl
资助者	Support Program for Academic Excellence of UESTC
DOI	10.1080/14786430903369585
收录类别	SCI
语种	英语
资助项目	Support Program for Academic Excellence of UESTC
WOS研究方向	Materials Science ; Mechanics ; Metallurgy & Metallurgical Engineering ; Physics
WOS类目	Materials Science, Multidisciplinary ; Mechanics ; Metallurgy & Metallurgical Engineering ; Physics, Applied ; Physics, Condensed Matter
WOS记录号	WOS:000276638700001
出版者	TAYLOR & FRANCIS LTD
引用统计	被引频次：83[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/321006/100999
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	Hu, Yue-Xia,Wu, Shao-Yi,Wang, Xue-Feng. Spin Hamiltonian parameters and local structures for tetragonal and orthorhombic Ir2+ centers in AgCl[J]. PHILOSOPHICAL MAGAZINE,2010,90(11):1391-1400.
APA	Hu, Yue-Xia,Wu, Shao-Yi,&Wang, Xue-Feng.(2010).Spin Hamiltonian parameters and local structures for tetragonal and orthorhombic Ir2+ centers in AgCl.PHILOSOPHICAL MAGAZINE,90(11),1391-1400.
MLA	Hu, Yue-Xia,et al."Spin Hamiltonian parameters and local structures for tetragonal and orthorhombic Ir2+ centers in AgCl".PHILOSOPHICAL MAGAZINE 90.11(2010):1391-1400.