Theoretical study of the electron paramagnetic resonance parameters and local structure for the tetragonal Ir(2+) centre in NaCl

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	Theoretical study of the electron paramagnetic resonance parameters and local structure for the tetragonal Ir(2+) centre in NaCl
	Y. X. Hu; S. Y. Wu; X. F. Wang; P. Xu
	2010
发表期刊	Pramana-Journal of Physics
ISSN	0304-4289
卷号	74 期号:4 页码:643-651
摘要	The electron paramagnetic resonance (EPR) parameters (the g factors, hyperfine structure constants and the superhyperfine parameters) for the tetragonal Ir(2+) centre in NaCl are theoretically investigated from the perturbation formulas of these parameters for a 5d(7) ion in tetragonally elongated octahedra. This impurity centre is attributed to the substitutional [IrCl(6)](4-) cluster on host Na(+) site, associated with the 4% relative elongation along the C (4)-axis due to the Jahn-Teller effect. Despite the ionicity of host NaCl, the [IrCl(6)](4-) cluster still exhibits moderate covalency and then the ligand orbital and spin-orbit coupling contributions should be taken into account. In addition, the theoretical EPR parameters based on the Jahn-Teller elongation show good agreement with the observed values.
部门归属	[hu, y. -x.; wu, s. -y.; wang, x. -f.; xu, p.] univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. [wu, s. -y.] 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;shaoyi_wu@163.com
关键词	Electron Paramagnetic Resonance Crystal- And ligAnd-field Theory Ir(2+) Nacl Transition-metal Ions Epr Spectroscopic Investigations Atomic Screening Constants Nuclear Double-resonance Magnetic-resonance Superposition Model Silver-halides Spin-resonance Scf Functions Complexes
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31166
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,et al. Theoretical study of the electron paramagnetic resonance parameters and local structure for the tetragonal Ir(2+) centre in NaCl[J]. Pramana-Journal of Physics,2010,74(4):643-651.
APA	Y. X. Hu,S. Y. Wu,X. F. Wang,&P. Xu.(2010).Theoretical study of the electron paramagnetic resonance parameters and local structure for the tetragonal Ir(2+) centre in NaCl.Pramana-Journal of Physics,74(4),643-651.
MLA	Y. X. Hu,et al."Theoretical study of the electron paramagnetic resonance parameters and local structure for the tetragonal Ir(2+) centre in NaCl".Pramana-Journal of Physics 74.4(2010):643-651.