Theoretical investigations of the Jahn-Teller distortions for V(3+) and Cr(4+) in alpha-Al(2)O(3)

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	Theoretical investigations of the Jahn-Teller distortions for V(3+) and Cr(4+) in alpha-Al(2)O(3)
	Z. H. Zhang; S. Y. Wu; M. Q. Kuang
	2011
发表期刊	Computational and Theoretical Chemistry
ISSN	2210-271X
卷号	965 期号:1 页码:47-52
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 V(3+) and Cr(4+) in alpha-Al(2)O(3) 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 Al(3+) 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.
部门归属	[zhang, zhi-hong; wu, shao-yi; kuang, min-quan] univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. [wu, shao-yi] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;zhang, zh (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china;zhihongzhang723@163.com
关键词	Electron Paramagnetic Resonance v(3+) Cr(4+) Alpha-al(2)o(3) Electron-paramagnetic Resonance Atomic Screening Constants C-3 Symmetry Sites Crystal-field Superposition Model Optical Spectra Scf Functions d(8) Ions Al2o3 Corundum
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30940
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Z. H. Zhang,S. Y. Wu,M. Q. Kuang. Theoretical investigations of the Jahn-Teller distortions for V(3+) and Cr(4+) in alpha-Al(2)O(3)[J]. Computational and Theoretical Chemistry,2011,965(1):47-52.
APA	Z. H. Zhang,S. Y. Wu,&M. Q. Kuang.(2011).Theoretical investigations of the Jahn-Teller distortions for V(3+) and Cr(4+) in alpha-Al(2)O(3).Computational and Theoretical Chemistry,965(1),47-52.
MLA	Z. H. Zhang,et al."Theoretical investigations of the Jahn-Teller distortions for V(3+) and Cr(4+) in alpha-Al(2)O(3)".Computational and Theoretical Chemistry 965.1(2011):47-52.