Investigations on the local structure and the spin Hamiltonian parameters for Cu2+ in xCuO-(68-x)V2O5-32TeO2 glasses

被引:2
作者
Liu, Li [1 ]
Yang, Zhangzhang [1 ]
Fu, Jia [1 ]
Wan, Zhitao [1 ]
机构
[1] Xihua Univ, Coll Sci, Key Lab High Performance Sci Computat, Chengdu 610039, Peoples R China
基金
中国国家自然科学基金;
关键词
electron paramagnetic resonance; local structure; xCuO-(68-x)V2O5-32TeO(2) (x=5; 10; 20; 30; mol%); HYPERFINE-STRUCTURE CONSTANTS; ATOMIC SCREENING CONSTANTS; THEORETICAL INVESTIGATIONS; ELECTRICAL-CONDUCTIVITY; OPTICAL-ABSORPTION; COPPER IONS; EPR; LEAD; BISMUTH; SINGLE;
D O I
10.1002/mrc.5319
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The defect structure, spin Hamiltonian parameters (SHPs: anisotropic g factors g(parallel to) and g(perpendicular to) and the hyperfine structure constants A(parallel to) and A(perpendicular to)), and their compositional dependence of Cu2+ in xCuO - (68 - x) V2O5 - 32TeO(2) (x = 5, 10, 20, 30 mol%) glasses are quantitatively analyzed by using the higher-order perturbation formula of octahedral complex with tetrahedral elongation distortion. Due to the Jahn-Teller effect, the [CuO6](10-) group is subjected to tetragonal elongation distortion of varying degrees. D-q, N, rho, kappa, and H show nonlinear changes with the concentrations of Cu2+. When x = 10 mol% CuO, the degree of distortion (rho approximate to 0.1%) is the smallest; when x = 30 mol% CuO, the degree of distortion (rho approximate to 15%) is the largest, which indicates that excessive distortion leads to the appearance of Z-axis oxygen vacancies and the coordination number of copper ions from six to four. The increasing tendency of the evaluated N and H reveals decreasing covalency of the whole glass system. Present theoretical studies would be useful to the explore the structural properties and optical applications of glass with different CuO concentrations.
引用
收藏
页码:40 / 48
页数:9
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