Theoretical studies on the local structure and spin Hamiltonian parameters for the orthorhombic Cu2+ center in LiNbO3

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	Theoretical studies on the local structure and spin Hamiltonian parameters for the orthorhombic Cu2+ center in LiNbO3
	M. Q. Kuang; S. Y. Wu; H. M. Zhang
	2012
发表期刊	Optik
ISSN	0030-4026
卷号	123 期号:18 页码:1601-1604
摘要	The local structure and spin Hamiltonian parameters (the g factors and the hyperfine structure constants) for the orthorhombic Cu2+ center in LiNbO3 are theoretically studied from the perturbation formulas of these parameters for a 3d(9) ion in an orthorhombically elongated octahedron. This center is ascribed to Cu2+ occupying the Nb5+ site in LiNbO3, associated with one nearest neighbour oxygen vacancy V-O along the Z axis. The planar bond lengths are found to suffer the relative variation of about 0.16 angstrom by compressing and stretching the Cu2+-O2- bonds along the X and Y axes, respectively, due to the Jahn-Teller effect and the charge mismatching substitution of Nb5+ by Cu2+. Meanwhile, the effectively positive V-O can make the central Cu2+ displace away from the V-O along the Z axis by about 0.3 angstrom. The theoretical spin Hamiltonian parameters based on the above local distortions show good agreement with the experimental data. (C) 2011 Elsevier GmbH. All rights reserved.
部门归属	[kuang, min-quan; wu, shao-yi; zhang, hua-ming] 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.;kuang, mq (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china.;mqkuang@yeah.net
关键词	Electron Paramagnetic Resonance Defect Structures Crystal Fields And Spin Hamiltonians Cu2++ Linbo3 Superposition Model Single-crystals Congruent Linbo3 Epr Data Ions Defects Litao3 Co2++ Cr3++ Hyperfine
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60039
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	M. Q. Kuang,S. Y. Wu,H. M. Zhang. Theoretical studies on the local structure and spin Hamiltonian parameters for the orthorhombic Cu2+ center in LiNbO3[J]. Optik,2012,123(18):1601-1604.
APA	M. Q. Kuang,S. Y. Wu,&H. M. Zhang.(2012).Theoretical studies on the local structure and spin Hamiltonian parameters for the orthorhombic Cu2+ center in LiNbO3.Optik,123(18),1601-1604.
MLA	M. Q. Kuang,et al."Theoretical studies on the local structure and spin Hamiltonian parameters for the orthorhombic Cu2+ center in LiNbO3".Optik 123.18(2012):1601-1604.