Theoretical studies of local structures and spin hamiltonian parameters for Cu2+ in alkali barium borate glasses

被引：0
|
作者：
L. J. Zhang
S. Y. Wu
C. C. Ding
Y. Q. Xu
L. N. Wu
机构：
[1] University of Electronic Science and Technology of China,Department of Applied Physics, School of Physical Electronics
来源：
Glass Physics and Chemistry | 2017年 / 43卷
关键词：
electron paramagnetic resonance (EPR); defect structures; Cu; 20A; O ∙ 24.5BaO · 55B; O; · 0.5CuO glasses (A = Li, Na, K);
D O I：
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中图分类号：
学科分类号：
摘要：
The local structures and spin Hamiltonian parameters are theoretically studied for Cu2+ in alkali barium borate glasses 20A2O ∙ 24.5BaO · 55B2O3 · 0.5CuO, where A = Li, Na and K by the quantitative calculations of these parameters for tetragonally elongated octahedral 3d9 clusters. The [CuO6]10‒ clusters are subject to the local relative tetragonal elongation ratios 7.8, 8.1 and 8.4% in Li, Na and K barium borate glasses, respectively, owing to the Jahn–Teller effect. The increasing (Li < Na < K) local relative elongation ratio and decreasing cubic field parameter and covalency factor are discussed in a consistent way.
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页码：399 / 403
页数：4
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