Theoretical Studies of the Local Structures and Spin Hamiltonian Parameters for the Cu²⁺ Centers in Alkali Barium Borate Glasses

Abstract:

The spin Hamiltonian parameters (g factors g||, g and the hyperfine structure constants A||, A) for the Cu²⁺ centers in alkali barium borate glasses were theoretically studied based on the high-order perturbation formulas of these parameters for a 3d⁹ ion in a tetragonally elongated octahedron. From the calculations, the ligand octahedra around Cu²⁺ are suggested to suffer about 9.4%, 10.7%, and 11.1% relative elongation along C4 axis for the alkali barium borate glasses (Li-Ba-B, Na-Ba-B and K-Ba-B, respectively), the results are in good agreement with the observed values. In addition, the negative signs for A|| and A of the studied Cu²⁺ centers were also suggested in the discussion.

• Periodical: Defect and Diffusion Forum (Volume 344)
• Pages: 89-93
• DOI: https://doi.org/10.4028/www.scientific.net/DDF.344.89
• Online since: October 2013
• Authors: Wang He Wei, Min Lu, Chun Ju Hou
• Keywords: Alkali Barium Borate Glasses, Cu²⁺, Defect Structures, Spin Hamiltonian Parameters

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