Theoretical investigations of the local structures and spin Hamiltonian parameters for the trigonal Co2+ centers in LiNbO3 and LiTaO3

doi:10.1016/j.jallcom.2008.04.054

IMR OpenIR

	Theoretical investigations of the local structures and spin Hamiltonian parameters for the trigonal Co2+ centers in LiNbO3 and LiTaO3
	Wu, Shao-Yi 1,2; Lu, Guang-Duo 1; Zhang, Zhi-Hong 1; Wei, Li-Hua 1; Hu, Yue-Xia 1
通讯作者	Wu, Shao-Yi(wushaoyi@netease.com)
	2009-03-20
发表期刊	JOURNAL OF ALLOYS AND COMPOUNDS
ISSN	0925-8388
卷号	472 期号:1-2 页码:1-5
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 Co2+ centers in LiNbO3 and LiTaO3 are theoretically studied from diagonalization of the 6 x 6 energy matrix within T-4(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 Co2+ 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 LiNbO3 (or LiTaO3). 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.
关键词	Inorganic materials Crystal and ligand fields Point defects Electron paramagnetic resonance
资助者	UESTC
DOI	10.1016/j.jallcom.2008.04.054
收录类别	SCI
语种	英语
资助项目	UESTC
WOS研究方向	Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000264757200007
出版者	ELSEVIER SCIENCE SA
引用统计	被引频次：10[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/321006/95824
专题	中国科学院金属研究所
通讯作者	Wu, Shao-Yi
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	Wu, Shao-Yi,Lu, Guang-Duo,Zhang, Zhi-Hong,et al. Theoretical investigations of the local structures and spin Hamiltonian parameters for the trigonal Co2+ centers in LiNbO3 and LiTaO3[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2009,472(1-2):1-5.
APA	Wu, Shao-Yi,Lu, Guang-Duo,Zhang, Zhi-Hong,Wei, Li-Hua,&Hu, Yue-Xia.(2009).Theoretical investigations of the local structures and spin Hamiltonian parameters for the trigonal Co2+ centers in LiNbO3 and LiTaO3.JOURNAL OF ALLOYS AND COMPOUNDS,472(1-2),1-5.
MLA	Wu, Shao-Yi,et al."Theoretical investigations of the local structures and spin Hamiltonian parameters for the trigonal Co2+ centers in LiNbO3 and LiTaO3".JOURNAL OF ALLOYS AND COMPOUNDS 472.1-2(2009):1-5.