Spin Hamiltonian parameters and local structures for tetragonal and orthorhombic Ir(2+) centers in AgCl

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	Spin Hamiltonian parameters and local structures for tetragonal and orthorhombic Ir(2+) centers in AgCl
	Y. X. Hu; S. Y. Wu; X. F. Wang
	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 Ir(2+) centers in AgCl. For the tetragonal Ir(2+) center, the uncompensated substitutional [IrCl(6)](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 Ir(2+) 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.
部门归属	[hu, yue-xia; wu, shao-yi; wang, xue-feng] 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 Crystal And Spin Hamiltonians Ir(2+) Agcl Transition-metal Ions Epr Spectroscopic Investigations Atomic Screening Constants Silver-chloride Superposition Model Magnetic-resonance Scf Functions Halides Microcrystals Complexes
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31164
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. X. Hu,S. Y. Wu,X. F. Wang. Spin Hamiltonian parameters and local structures for tetragonal and orthorhombic Ir(2+) centers in AgCl[J]. Philosophical Magazine,2010,90(11):1391-1400.
APA	Y. X. Hu,S. Y. Wu,&X. F. Wang.(2010).Spin Hamiltonian parameters and local structures for tetragonal and orthorhombic Ir(2+) centers in AgCl.Philosophical Magazine,90(11),1391-1400.
MLA	Y. X. Hu,et al."Spin Hamiltonian parameters and local structures for tetragonal and orthorhombic Ir(2+) centers in AgCl".Philosophical Magazine 90.11(2010):1391-1400.