Calculations of the local structure and EPR parameters for Cu2+ ions in xMgO–(30 − x)Na2O–69B2O3 glasses at different composition x
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Abstract
Abstract The local structures and electron paramagnetic resonance (EPR) parameters as well as their composition (x) dependences for Cu 2 + in xMgO·(30 − x)·Na 2 O·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 ρ, core polarization constant κ and reduction factor H with x. The [CuO 6 ] 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 Cu 2 + dopants with x.
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Research context
OpenAlex topics: Glass properties and applications · Luminescence Properties of Advanced Materials · Crystal Structures and Properties
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References (34)
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