Theoretical investigations of the Jahn-Teller distortions for V3+ and Cr4+ in alpha-Al2O3

doi:10.1016/j.comptc.2011.01.025

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	Theoretical investigations of the Jahn-Teller distortions for V3+ and Cr4+ in alpha-Al2O3
	Zhang, Zhi-Hong 1; Wu, Shao-Yi 1,2; Kuang, Min-Quan 1
刊名	COMPUTATIONAL AND THEORETICAL CHEMISTRY
	2011-04-01
卷号	965 期号:1 页码:47-52
关键词	Electron paramagnetic resonance V3+ Cr4+ alpha-Al2O3
ISSN号	2210-271X
DOI	10.1016/j.comptc.2011.01.025
通讯作者	Zhang, Zhi-Hong(zhihongzhang723@163.com)
英文摘要	The 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.
WOS研究方向	Chemistry
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000289496300007
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/104039]
专题	金属研究所_中国科学院金属研究所
通讯作者	Zhang, Zhi-Hong
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, 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.