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A theoretical study of concentration-dependent xCaF2-20TeO2-(79‒x)Na2B4O7-CuO glass: Local distortions, EPR parameters and optical properties.

Authors :
Ding, Chang-Chun
Zhang, Meng-Jia
Jin, Wei
Source :
Journal of Non-Crystalline Solids. Aug2022, Vol. 590, pN.PAG-N.PAG. 1p.
Publication Year :
2022

Abstract

The electron paramagnetic resonance parameters (EPR) and local structure properties of the Cu2+ center in xCaF 2 –20TeO 2 -(79-x)Na 2 B 4 O 7 -CuO glasses are theoretically studied based on the high-order perturbation formulae of a 3d9 ion in a tetragonally elongated octahedron. Determined from the best fitted piecewise linear function (the reverse point at 40 mol%), the corresponding overall varying tendencies and fluctuations of local distortions, EPR parameters and optical properties are reproduced, which can be ascribed to the generated non-bridging oxygen's. The microscopic mechanisms of the above concentration dependences for these quantities are illustrated from the transformation of BO 3 and TeO 3 units. Meanwhile, the electronic properties are obtained through the covalence parameters N and the decrease optical basicity, which both mean the decreasing covalency of the whole glass systems and strong ionicity around Cu2+. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00223093
Volume :
590
Database :
Academic Search Index
Journal :
Journal of Non-Crystalline Solids
Publication Type :
Academic Journal
Accession number :
157183680
Full Text :
https://doi.org/10.1016/j.jnoncrysol.2022.121680