Modeling of Spin Hamiltonian Parameters for Vanadyl-Doped {bfhbox{K}_2hbox{SO}_4{-}hbox{Na}_2hbox{SO}_4{-}hbox{ZnSO}_4} Glass

A full ligand-field energy matrix diagonalization treatment for 3d ¹ ions in tetragonal symmetry is developed on the basis of the two spin?Corbit coupling parameter model, and the contributions of the spin?Corbit coupling of the ligand ions to the optical and electron paramagnetic resonance spectra are included. Spin Hamiltonian parameters of the tetragonal ${rm V}^{4+}$ center in $hbox{K}_2hbox{SO}_4 {-} hbox{Na}_2hbox{SO}_4{-}hbox{ZnSO}_4$ glass are calculated from the complete energy matrix diagonalization and the perturbation theory methods. The results calculated by both methods are not only close to each other but also in good agreement with the experimental values. Furthermore, the compressed defect structure of the ${rm (VO_6)^{8-}}$ cluster is discussed.