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Spin Hamiltonian parameters and local structures for tetragonal and orthorhombic Ir2+ centers in AgCl
Hu, Yue-Xia1; Wu, Shao-Yi1,2; Wang, Xue-Feng1
Corresponding AuthorWu, Shao-Yi(wushaoyi@netease.com)
2010
Source PublicationPHILOSOPHICAL MAGAZINE
ISSN1478-6435
Volume90Issue:11Pages:1391-1400
AbstractThe 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 Ir2+ centers in AgCl. For the tetragonal Ir2+ center, the uncompensated substitutional [IrCl6](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 Ir2+ 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.
Keywordelectron paramagnetic resonance crystal and spin Hamiltonians Ir2+ AgCl
Funding OrganizationSupport Program for Academic Excellence of UESTC
DOI10.1080/14786430903369585
Indexed BySCI
Language英语
Funding ProjectSupport Program for Academic Excellence of UESTC
WOS Research AreaMaterials Science ; Mechanics ; Metallurgy & Metallurgical Engineering ; Physics
WOS SubjectMaterials Science, Multidisciplinary ; Mechanics ; Metallurgy & Metallurgical Engineering ; Physics, Applied ; Physics, Condensed Matter
WOS IDWOS:000276638700001
PublisherTAYLOR & FRANCIS LTD
Citation statistics
Cited Times:72[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/100999
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
Hu, Yue-Xia,Wu, Shao-Yi,Wang, Xue-Feng. Spin Hamiltonian parameters and local structures for tetragonal and orthorhombic Ir2+ centers in AgCl[J]. PHILOSOPHICAL MAGAZINE,2010,90(11):1391-1400.
APA Hu, Yue-Xia,Wu, Shao-Yi,&Wang, Xue-Feng.(2010).Spin Hamiltonian parameters and local structures for tetragonal and orthorhombic Ir2+ centers in AgCl.PHILOSOPHICAL MAGAZINE,90(11),1391-1400.
MLA Hu, Yue-Xia,et al."Spin Hamiltonian parameters and local structures for tetragonal and orthorhombic Ir2+ centers in AgCl".PHILOSOPHICAL MAGAZINE 90.11(2010):1391-1400.
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