Theoretical investigations of the local structures and spin Hamiltonian parameters for the trigonal Co(2+) centers in LiNbO(3) and LiTaO(3)

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	Theoretical investigations of the local structures and spin Hamiltonian parameters for the trigonal Co(2+) centers in LiNbO(3) and LiTaO(3)
	S. Y. Wu; G. D. Lu; Z. H. Zhang; L. H. Wei; Y. X. Hu
	2009
发表期刊	Journal of Alloys and Compounds
ISSN	0925-8388
卷号	472 期号:1-2 页码:40913
摘要	The local structures and spin Hamiltonian parameters (g factors g(parallel to), g(perpendicular to) and the hyperfine structure constants) for the trigonal Co(2+) centers in LiNbO(3) and LiTaO(3) are theoretically studied from diagonalization of the 6 x 6 energy matrix within (4)T(1) ground state for a 3d(7) ion under trigonal symmetry. The contributions from the admixtures of various J (=1/2, 3/2, 5/2) states and the ligand orbitals and spin-orbit coupling interactions, which were usually ignored in the previous studies, are taken into account in this work. From the calculations, the impurity Co(2+) is found not to occupy exactly the host Li(+) site but to undergo an off-center displacement 0.06 angstrom (or 0.03 angstrom) away from the oxygen octahedron center in LiNbO(3) (or LiTaO(3)). The theoretical spin Hamiltonian parameters based on the above local structures show good agreement with the experimental data. The various contributions to these parameters are also discussed. (C) 2008 Elsevier B.V. All rights reserved.
部门归属	[wu, shao-yi; lu, guang-duo; zhang, zhi-hong; wei, li-hua; hu, yue-xia] 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.;wu, sy (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china;wushaoyi@netease.com
关键词	Inorganic Materials Crystal And ligAnd Fields Point Defects Electron Paramagnetic Resonance Electron-paramagnetic-resonance Single-crystal Wave-guides Superposition Model Ions Epr Cr3++ Impurities Congruent Lattices
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32429
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. Y. Wu,G. D. Lu,Z. H. Zhang,et al. Theoretical investigations of the local structures and spin Hamiltonian parameters for the trigonal Co(2+) centers in LiNbO(3) and LiTaO(3)[J]. Journal of Alloys and Compounds,2009,472(1-2):40913.
APA	S. Y. Wu,G. D. Lu,Z. H. Zhang,L. H. Wei,&Y. X. Hu.(2009).Theoretical investigations of the local structures and spin Hamiltonian parameters for the trigonal Co(2+) centers in LiNbO(3) and LiTaO(3).Journal of Alloys and Compounds,472(1-2),40913.
MLA	S. Y. Wu,et al."Theoretical investigations of the local structures and spin Hamiltonian parameters for the trigonal Co(2+) centers in LiNbO(3) and LiTaO(3)".Journal of Alloys and Compounds 472.1-2(2009):40913.