Theoretical studies of the local structures and the EPR parameters for Ru3+ in the garnets

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	Theoretical studies of the local structures and the EPR parameters for Ru3+ in the garnets; Theoretical studies of the local structures and the EPR parameters for Ru3+ in the garnets
	S. Y. Wu; Q. Fu; J. Z. Lin; H. M. Zhang
	2007 ; 2007
发表期刊	Optical Materials ; Optical Materials
ISSN	0925-3467 ; 0925-3467
卷号	29 期号:8 页码:1014-1018
摘要	The local structures and the EPR parameters for the trigonal Ru3+ centers in YAG, LuAG, YGG and LuGG are theoretically studied from the perturbation formulas of the EPR parameters for a 4d(5) ion in trigonally distorted octahedra. In these formulas, the contributions from the spin-orbit coupling coefficient and the s- and p-orbitals of the ligands are taken into account from the cluster approach. According to the studies, the local impurity-ligand bonding angles beta(L) related to the C-3 axis in the Ru3+ centers are found to be about 2-4 degrees larger than those (beta) in the host octahedral trivalent cation sites due to size mismatching substitution. This leads to the less elongated ligand octahedra of the impurity centers. The theoretical results based on the above angular distortions Delta beta(=beta(L) - beta) in this work show better agreement than those in the absence of Delta beta in the previous studies with the experimental data. The difficulties of the orbital reduction factor (and the normalization factors) larger than unit and the spin-orbit coupling coefficient larger than the free-ion value in the previous investigations are removed on the basis of the cluster approach in this work. In addition, the theoretical results for the g factors of YGG and LuGG and the hyperfine structure constants of YAG and YGG are also improved. (c) 2006 Elsevier B.V. All rights reserved.; The local structures and the EPR parameters for the trigonal Ru3+ centers in YAG, LuAG, YGG and LuGG are theoretically studied from the perturbation formulas of the EPR parameters for a 4d(5) ion in trigonally distorted octahedra. In these formulas, the contributions from the spin-orbit coupling coefficient and the s- and p-orbitals of the ligands are taken into account from the cluster approach. According to the studies, the local impurity-ligand bonding angles beta(L) related to the C-3 axis in the Ru3+ centers are found to be about 2-4 degrees larger than those (beta) in the host octahedral trivalent cation sites due to size mismatching substitution. This leads to the less elongated ligand octahedra of the impurity centers. The theoretical results based on the above angular distortions Delta beta(=beta(L) - beta) in this work show better agreement than those in the absence of Delta beta in the previous studies with the experimental data. The difficulties of the orbital reduction factor (and the normalization factors) larger than unit and the spin-orbit coupling coefficient larger than the free-ion value in the previous investigations are removed on the basis of the cluster approach in this work. In addition, the theoretical results for the g factors of YGG and LuGG and the hyperfine structure constants of YAG and YGG are also improved. (c) 2006 Elsevier B.V. All rights reserved.
部门归属	univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;wu, sy (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china;wushaoyi@netease.com ; univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;wu, sy (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china;wushaoyi@netease.com
关键词	Electron Paramagnetic Resonance Garnets (Yag Electron Paramagnetic Resonance Garnets (Yag Defect Structures Luag Defect Structures Luag Crystal-fields And Crystal-fields And Spin Hamiltonian Spin Hamiltonian Ru3++ Ru3++ Ygg And Lugg) Ygg And Lugg) Atomic Screening Constants Atomic Screening Constants Yttrium Gallium Garnet Yttrium Gallium Garnet Spin-resonance Spin-resonance Scf Scf Functions Functions Crystals Crystals Ions Ions
URL	查看原文 ; 查看原文
WOS记录号	WOS:000245847200018 ; WOS:000245847200018
引用统计	被引频次：7[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33912
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. Y. Wu,Q. Fu,J. Z. Lin,et al. Theoretical studies of the local structures and the EPR parameters for Ru3+ in the garnets, Theoretical studies of the local structures and the EPR parameters for Ru3+ in the garnets[J]. Optical Materials, Optical Materials,2007, 2007,29, 29(8):1014-1018, 1014-1018.
APA	S. Y. Wu,Q. Fu,J. Z. Lin,&H. M. Zhang.(2007).Theoretical studies of the local structures and the EPR parameters for Ru3+ in the garnets.Optical Materials,29(8),1014-1018.
MLA	S. Y. Wu,et al."Theoretical studies of the local structures and the EPR parameters for Ru3+ in the garnets".Optical Materials 29.8(2007):1014-1018.