Theoretical investigations on the EPR parameters and local structures for V4+ in alkali niobium borate glasses
Source abstract
Abstract
Abstract EPR parameters and local structures for V4+ in xNb2O5•(30-x)A2O•69B2O3 (NAB, where A = Li, Na, K; x = 0, 4, 8 mol%) glasses are theoretically studied using the perturbation formulas of EPR parameters for tetragonally compressed octahedral 3d1 clusters. From the quasi-linear concentration variations for covalency factor N, tetragonal compression ratio ρ and core polarization constant κ with only three adjustable coefficients, the concentration dependences of EPR parameters are suitably interpreted. N increases linearly for NLB (0.839–0.864) and NNB (0.801–0.811) with x (0–8 mol%) but shows the quadratic decrease for NKB (0.802, 0.807, 0.801 at 0, 4 and 8 mol%), whereas ρ and κ decrease linearly. For different alkali metal A at the same x, N decreases with increasing ionicity of A, while ρ and κ increase due to declining force constant of V4+–O2– bond and enhancing vanadium 3d-3 s (4 s) orbital admixtures, respectively.
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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 (51)
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