Investigations on the g factors and superhyperfine parameters for various tetragonal Ni+ centers in RbCaF3

doi:10.1016/j.theochem.2009.12.005

IMR OpenIR

	Investigations on the g factors and superhyperfine parameters for various tetragonal Ni+ centers in RbCaF3
	Zhang, Hua-Ming 1; Wu, Shao-Yi 1,2; Li, Li-Li 1; Xu, Pei 1
通讯作者	Wu, Shao-Yi(wushaoyi@netease.com)
	2010-02-28
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 Ca2+ site in RbCaF3 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.
关键词	Electron paramagnetic resonance Crystal-fields and spin Hamiltonians Ni+ RbCaF3
DOI	10.1016/j.theochem.2009.12.005
收录类别	SCI
语种	英语
WOS研究方向	Chemistry
WOS类目	Chemistry, Physical
WOS记录号	WOS:000275137600019
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：13[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/321006/102375
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,Li, Li-Li,et al. Investigations on the g factors and superhyperfine parameters for various tetragonal Ni+ centers in RbCaF3[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2010,942(1-3):104-109.
APA	Zhang, Hua-Ming,Wu, Shao-Yi,Li, Li-Li,&Xu, Pei.(2010).Investigations on the g factors and superhyperfine parameters for various tetragonal Ni+ centers in RbCaF3.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,942(1-3),104-109.
MLA	Zhang, Hua-Ming,et al."Investigations on the g factors and superhyperfine parameters for various tetragonal Ni+ centers in RbCaF3".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 942.1-3(2010):104-109.