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Theoretical investigations of the Jahn-Teller distortions for V3+ and Cr4+ in alpha-Al2O3
Zhang, Zhi-Hong1; Wu, Shao-Yi1,2; Kuang, Min-Quan1
Corresponding AuthorZhang, Zhi-Hong(zhihongzhang723@163.com)
2011-04-01
Source PublicationCOMPUTATIONAL AND THEORETICAL CHEMISTRY
ISSN2210-271X
Volume965Issue:1Pages:47-52
AbstractThe spin Hamiltonian parameters (zero-field splittings D, g factors g(parallel to) and g(perpendicular to), the hyperfine structure constants and the spin-lattice coupling coefficients vertical bar G(-)vertical bar, vertical bar G(15)vertical bar, vertical bar G(51)vertical bar and vertical bar G(44)vertical bar) for V3+ and Cr4+ in alpha-Al2O3 are theoretically investigated from the perturbation formulas of these parameters for a 3d(2) ion under trigonally distorted octahedra. In these formulas, the contributions from the dynamical Jahn-Teller effect, the configuration interactions and the ligand orbital and spin-orbit coupling interactions are quantitatively taken into account in a uniform way based on the ligand field model. The impurity-ligand bond angles related to the C-3 axis are found to experience the variations of about 1.5-1.9 degrees due to the dynamical Jahn-Teller nature, yielding more regular octahedra around the 3d(2) impurities. In addition, the size mismatching substitution of the smaller host Al3+ by the larger impurities may also bring forward some contributions to the local angular distortions. All the calculated spin Hamiltonian parameters based on the above angular variations show reasonable agreement with the experimental data for both centers. The improvements are achieved in this work by adopting the uniform model and formulas and much fewer adjustable parameters as compared with the previous treatments. (C) 2011 Elsevier B.V. All rights reserved.
KeywordElectron paramagnetic resonance V3+ Cr4+ alpha-Al2O3
DOI10.1016/j.comptc.2011.01.025
Indexed BySCI
Language英语
WOS Research AreaChemistry
WOS SubjectChemistry, Physical
WOS IDWOS:000289496300007
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/104040
Collection中国科学院金属研究所
Corresponding AuthorZhang, Zhi-Hong
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, Zhi-Hong,Wu, Shao-Yi,Kuang, Min-Quan. Theoretical investigations of the Jahn-Teller distortions for V3+ and Cr4+ in alpha-Al2O3[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2011,965(1):47-52.
APA Zhang, Zhi-Hong,Wu, Shao-Yi,&Kuang, Min-Quan.(2011).Theoretical investigations of the Jahn-Teller distortions for V3+ and Cr4+ in alpha-Al2O3.COMPUTATIONAL AND THEORETICAL CHEMISTRY,965(1),47-52.
MLA Zhang, Zhi-Hong,et al."Theoretical investigations of the Jahn-Teller distortions for V3+ and Cr4+ in alpha-Al2O3".COMPUTATIONAL AND THEORETICAL CHEMISTRY 965.1(2011):47-52.
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