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Adiabatic potential of K2ZnF4:Cu2+ impurity system is calculated within the frames of pair potential approximation and shell model. The Jahn-Teller multi-body energy contribution is approximated by the lower branch of [CuF6] cluster adiabatic potential. It is shown that Q(theta )- and Q(epsilon )-displacements of the distorted octahedron of F ions surrounding Cu impurity ion may be assumed as the normal vibrational modes. Thus K2ZnF4:Cu2+ vibronic states energy spectrum calculation reduces to the solution of the (Exe)-problem with the adiabatic potential, which contains not only the main terms (1/2(DOT)K0(DOT)(rho) 2-Ve(DOT)(rho) ) but also relatively small corrections (-1/2(DOT)(Delta) K(DOT)(rho) 2cos(2(phi) )+F(DOT)(rho) DOTcos(phi ) treated by perturbation theory. g-tensor components temperature dependences calculated by averaging over vibronic levels are consistent with the experimental data. Simulation of hydrostatic pressure influence on the K2ZnF4:Cu2+ properties predicts essential changes in g-tensor components values and temperature dependences.
A. Yu. Zaharov,A. E. Nikiforov, andS. Yu. Shashkin
"Vibronic structure and g-tensor temperature dependence of K2ZnF4:Cu2+ impurity center", Proc. SPIE 2706, Tenth Feofilov Symposium on Spectroscopy of Crystals Activated by Rare-Earth and Transitional-Metal Ions, (3 January 1996); https://doi.org/10.1117/12.229132
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A. Yu. Zaharov, A. E. Nikiforov, S. Yu. Shashkin, "Vibronic structure and g-tensor temperature dependence of K2ZnF4:Cu2+ impurity center," Proc. SPIE 2706, Tenth Feofilov Symposium on Spectroscopy of Crystals Activated by Rare-Earth and Transitional-Metal Ions, (3 January 1996); https://doi.org/10.1117/12.229132