Theoretical studies of the spin Hamiltonian parameters and the local structures for the tetragonal Cu2+ centers in the LKB glasses

doi:10.1016/j.jnoncrysol.2011.02.009

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	Theoretical studies of the spin Hamiltonian parameters and the local structures for the tetragonal Cu2+ centers in the LKB glasses
	Zhang, Hua-Ming 1; Wu, Shao-Yi 1,2; Zhang, Zhi-Hong 1
刊名	JOURNAL OF NON-CRYSTALLINE SOLIDS
	2011-05-01
卷号	357 期号:10 页码:2054-2058
关键词	Electron paramagnetic resonance Defect and impurities Cu2+ xLi(2)O center dot(30-x)center dot K2O center dot 70B(2)O(3) glasses
ISSN号	0022-3093
DOI	10.1016/j.jnoncrysol.2011.02.009
通讯作者	Zhang, Hua-Ming(huamingzhang66@gmail.com)
英文摘要	The spin Hamiltonian parameters (g factors g(parallel to), g(perpendicular to) and the hyperfine structure constants A(parallel to), A(perpendicular to)) for the Cu2+ centers in the lithium potassium borate (LKB) glasses xLi(2)O center dot(30 - x)center dot K2O center dot 70B(2)O(3) (0 <= x <= 25) were theoretically studied using the high-order perturbation formulas of these parameters for a 3d(9) ion in a tetragonally elongated octahedron. The (CuO6)(10-) clusters in the LKB glasses are found to suffer the relative elongations of about 3% along the tetragonal axis due to the Jahn-Teller effect. The concentration dependences of the g factors are illustrated by the approximately linear decrease of the cubic field parameter Dq as well as the increases of the covalency factor N and the relative elongation ratio rho due to the slight expansion of the cell volume or bond lengths with increasing the Li2O concentration x. Meanwhile, the slow non-linear increases of the hyperfine structure constants are described as the rough exponential increase of the core polarization constant kappa with x due to the increase of the tetragonality of the systems. The theoretical spin Hamiltonian parameters and their concentration dependences show good agreement with the experimental data. To evaluate validity and applicability of the present theoretical model and formulas, the EPR results of the Cu2+ centers in similar lithium sodium borate (LNB) xLi(2)O center dot(30 - x)center dot Na2O center dot 70B(2)O(3) (5 <= x <= 25 mol%) glasses are also analyzed and compared with those in the LKB systems using the uniform model and formulas. (c) 2011 Elsevier B.V. All rights reserved.
资助项目	UESTC
WOS研究方向	Materials Science
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000291172500007
资助机构	UESTC
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/106925]
专题	金属研究所_中国科学院金属研究所
通讯作者	Zhang, Hua-Ming
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	Zhang, Hua-Ming,Wu, Shao-Yi,Zhang, Zhi-Hong. Theoretical studies of the spin Hamiltonian parameters and the local structures for the tetragonal Cu2+ centers in the LKB glasses[J]. JOURNAL OF NON-CRYSTALLINE SOLIDS,2011,357(10):2054-2058.
APA	Zhang, Hua-Ming,Wu, Shao-Yi,&Zhang, Zhi-Hong.(2011).Theoretical studies of the spin Hamiltonian parameters and the local structures for the tetragonal Cu2+ centers in the LKB glasses.JOURNAL OF NON-CRYSTALLINE SOLIDS,357(10),2054-2058.
MLA	Zhang, Hua-Ming,et al."Theoretical studies of the spin Hamiltonian parameters and the local structures for the tetragonal Cu2+ centers in the LKB glasses".JOURNAL OF NON-CRYSTALLINE SOLIDS 357.10(2011):2054-2058.