Investigations on the g factors and superhyperfine parameters for various tetragonal Ni(+) centers in RbCaF(3)

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	Investigations on the g factors and superhyperfine parameters for various tetragonal Ni(+) centers in RbCaF(3)
	H. M. Zhang; S. Y. Wu; L. L. Li; P. Xu
	2010
发表期刊	Journal of Molecular Structure-Theochem
ISSN	0166-1280
卷号	942 期号:1-3 页码:104-109
摘要	The anisotropic g factors g(parallel to) and g(perpendicular to) and the planar F(-) superhyperfine parameters A(parallel to) and A(perpendicular to) in the tetragonal impurity Ni* I, II and III centers (as well as the axial F(-) superhyperfine parameters A(parallel to)' and A(perpendicular to)' in I center) on the substitutional Ca(2+) site in RbCaF(3) are theoretically investigated in a uniform way using the perturbation formulas of these parameters for a 3d(9) ion in tetragonally elongated octahedra. In the calculations, the ligand unpaired spin densities are determined quantitatively from the related molecular orbital coefficients based on the cluster approach. These defects are attributed to the substitutional Ni(+) associated with none, one and two axial nearest neighbour F(-) vacancies for I, II and III centers, respectively. Ni* I center is found to suffer the relative elongation (approximate to 5%) along the [001] (or C(4)) axis due to the Jahn-Teller effect, while the tetragonal elongation distortions are mainly ascribed to the axial vacancies in II and III centers. The local structures of the various impurity centers are discussed. (C) 2009 Elsevier B.V. All rights reserved.
部门归属	[zhang, hua-ming; wu, shao-yi; li, li-li; 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 Crystal-fields And Spin Hamiltonians Ni(+) Rbcaf(3) Structural Phase-transition Atomic Screening Constants Superposition-model Scf Functions Epr Crystal Ions Luminescence Excitation Cscaf3
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31694
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,L. L. Li,et al. Investigations on the g factors and superhyperfine parameters for various tetragonal Ni(+) centers in RbCaF(3)[J]. Journal of Molecular Structure-Theochem,2010,942(1-3):104-109.
APA	H. M. Zhang,S. Y. Wu,L. L. Li,&P. Xu.(2010).Investigations on the g factors and superhyperfine parameters for various tetragonal Ni(+) centers in RbCaF(3).Journal of Molecular Structure-Theochem,942(1-3),104-109.
MLA	H. M. Zhang,et al."Investigations on the g factors and superhyperfine parameters for various tetragonal Ni(+) centers in RbCaF(3)".Journal of Molecular Structure-Theochem 942.1-3(2010):104-109.