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- Title
Theoretical Studies of the Local Structure and EPR Parameters of Tetragonally Distorted Tetrahedral Cu<sup>2+</sup> Sites in Phosphate Glasses.
- Authors
Zhang, B. F.; Lin, J. Z.; Zhao, Y.; Zhang, Y. F.; Han, Y. F.
- Abstract
In this work, we theoretically investigate the local structure and electronic paramagnetic resonance (EPR) parameters (g-factors gi and A-constants Ai, i = //, ⊥) of tetragonal Cu2+ centers in phosphate glasses (xCuO⋅(1 – x)[2P2O5⋅Na2O] (0.5< x < 5 mol %)) with the aid of the three-order perturbation formulae of these parameters for 3d9 ions in tetragonally distorted tetrahedra based on the cluster approach. In our calculations, both contributions to EPR parameters from the spin-orbit (SO) coupling interactions of the central Cu2+ ions and the ligand orbital and SO coupling interactions are included. The crystal-field parameters related to the splitting of d-orbitals are calculated from the superposition model and the local structures of the studied Cu2+ centers in the glasses. Based on the calculations, the local bond angle is found to be about 3.78° larger than that of the ideal tetrahedral site, resulting in a slightly compressed ligand tetrahedron. The relative contributions to the g-factors from the ligand orbital and SO coupling interactions are more important than those from the third-order perturbation terms. The theoretical results show good agreement with the experimental values. The signs and the less anisotropy (ΔA = |A//| – |A⊥|) of A-constants for the tetrahedral Cu2+ centers are discussed.
- Subjects
PHOSPHATE glass; PARAMAGNETIC resonance; ELECTRONIC structure; BOND angles; ELECTRON paramagnetic resonance
- Publication
Glass Physics & Chemistry, 2022, Vol 48, Issue 6, p511
- ISSN
1087-6596
- Publication type
Article
- DOI
10.1134/S1087659621100461