Investigations on the local structures of Cu²⁺ at various BaO concentrations in 59B₂O₃–10K₂O–(30−x)ZnO–xBaO–1CuO glasses

Abstract

The local structures and electron paramagnetic resonance (EPR) parameters for Cu²⁺ in 59B₂O₃–10K₂O–(30−x)ZnO–xBaO–1CuO (BKZBC) glasses are theoretically investigated with distinct modifier BaO concentrations x (= 0, 6, 12, 18, 24 and 30 mol %). The clusters are found to undergo the relative tetragonal elongations of about 13.5 and 5.0% at zero and higher BaO concentrations. The concentration dependences of the measured d–d transition bands, g factors and A_// are suitably reproduced from the Fourier type functions or sign functions of the relevant quantities with x by using only six adjustable parameters. The features of the EPR parameters and the local structures of Cu²⁺ are analysed in a consistent way by considering the differences in the local ligand field strength and electronic cloud admixtures around Cu²⁺ under addition of Ba²⁺ with the highest ionicity and polarisability. The present theoretical studies would be helpful to the researches on the structures, optical and EPR properties for the similar potassium barium zinc borate glasses containing copper with variation concentration of modifier BaO.

Keywords:

• Electron paramagnetic resonance (EPR)
• defect structures
• copper
• B₂O₃–K₂O–ZnO–BaO glasses