Abstract
ABSTRACT The spin-Hamiltonian parameters (the anisotropic g factors g || and g ⊥ and the hyperfine structure constants A || and A ⊥) for the impurity Cu2+ in Li2B4O7 are theoretically investigated using the high-order perturbation formulas of these parameters for a 3d 9 ion in tetragonally elongated octahedra. In the calculation formulas, the tetragonal field parameters Ds and Dt are determined from the superposition model, by considering the relative axial elongation of the oxygen octahedron around Cu2+ due to the Jahn-Teller effect. Based on the calculations, the relative axial elongation of about 0.21 Å for the tetragonal Cu2+ center was found.
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