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首页> 外文期刊>Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites >Calculations of the local structure and EPR parameters for Cu2+ ions in xMgO-(30-x)Na2O-69B(2)O(3) glasses at different composition x
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Calculations of the local structure and EPR parameters for Cu2+ ions in xMgO-(30-x)Na2O-69B(2)O(3) glasses at different composition x

机译：xMgO-（30-x）Na2O-69B（2）O（3）玻璃中不同组成x的Cu2 +离子的局部结构和EPR参数的计算

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摘要

The local structures and electron paramagnetic resonance (EPR) parameters as well as their composition (x) dependences for Cu2+ in xMgO. (30 - x).Na2O.69B(2)O(3)(5 <= x <= 17 mol%) glasses are theoretically studied by analyzing these parameters for tetragonally elongated 3d(9) complexes. The nonlinear variations of the EPR spectra with modifier MgO composition x can be ascribed to the approximately parabolic relationships between cubic field parameter Dq, orbital reduction factor k, local relative tetragonal elongation ratio p, core polarization constant K and reduction factor H with x. The [CuO6](10-) complexes may experience the slight relative elongations of about 0.4% due to the Jahn-Teller effect. The theoretical d-d transition bands and EPR parameters for the various composition x are in good agreement with the observed results. The above composition dependences of the relevant quantities are illustrated as the modifications of the local crystal-fields and electronic states in the vicinity of the Cu2+ dopants with x. (C) 2015 Elsevier B.V. All rights reserved.
机译：xMgO中Cu2 +的局部结构和电子顺磁共振（EPR）参数及其组成（x）依赖性。从理论上研究了（30-x）.Na2O.69B（2）O（3）（5 <= x <= 17 mol％）玻璃，通过分析这些参数对四方伸长的3d（9）配合物进行了研究。具有修饰剂MgO组成x的EPR光谱的非线性变化可以归因于立方场参数Dq，轨道缩小因子k，局部相对四边形伸长率p，纤芯极化常数K和带有x的缩小因子H之间的近似抛物线关系。由于Jahn-Teller效应，[CuO6]（10-）配合物可能会出现约0.4％的相对相对伸长率。各种成分x的理论d-d过渡带和EPR参数与观测结果非常吻合。以上相关量的组成依赖性被示为Cu 2+掺杂剂附近的局部晶体场和电子态的x修正。 （C）2015 Elsevier B.V.保留所有权利。

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