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Investigations on the g factors and superhyperfine parameters for various tetragonal Ni+ centers in RbCaF3
Zhang, Hua-Ming1; Wu, Shao-Yi1,2; Li, Li-Li1; Xu, Pei1
Corresponding AuthorWu, Shao-Yi(wushaoyi@netease.com)
2010-02-28
Source PublicationJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN0166-1280
Volume942Issue:1-3Pages:104-109
AbstractThe 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.
KeywordElectron paramagnetic resonance Crystal-fields and spin Hamiltonians Ni+ RbCaF3
DOI10.1016/j.theochem.2009.12.005
Indexed BySCI
Language英语
WOS Research AreaChemistry
WOS SubjectChemistry, Physical
WOS IDWOS:000275137600019
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:10[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/102375
Collection中国科学院金属研究所
Corresponding AuthorWu, Shao-Yi
Affiliation1.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
Recommended Citation
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.
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