The spin Hamiltonian parameters (SHPs), i.e., g factors and hyperfine structure constants, and local structures are theoretically studied by analyzing tetragonally elongated 3d9 clusters for Cu2+ in xK2SO4–(50 – x)Na2SO4–50ZnSO4 glasses with various K2SO4 concentrations x. The concentration dependences of the SHPs are attributed to the parabolic decreases of the cubic field parameter Dq, orbital reduction factor k, relative tetragonal elongation ratio τ, and core polarization constant κ with x. The [CuO6]10– clusters are found to undergo significant elongations of about 17% due to the Jahn–Teller effect. The calculated cubic field splittings and the SHPs at various concentrations agree well with the experimental data.
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Abstract of article is published in Zhurnal Prikladnoi Spektroskopii, Vol. 85, No. 1, p. 168, January–February, 2018.
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Ding, CC., Wu, SY., Xu, YQ. et al. Evaluation of Spin Hamiltonian Parameters and Local Structure of Cu2+-doped Ion in xK2SO4–(50 – x)Na2SO4–50ZnSO4 Glasses with Various K2SO4 Concentrations. J Appl Spectrosc 85, 155–159 (2018). https://doi.org/10.1007/s10812-018-0626-4
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DOI: https://doi.org/10.1007/s10812-018-0626-4