The aim of the present study is to explain the local distortion around Cr 3+ ions doped in the title crystal using the latest experimental data regarding optical and EPR spectra. We calculated g , g ⊥ , and D spin-Hamiltonian parameter as function of angle between the C 3 axis and metal-ligand chemical bond in local distorted octahedral cluster [CrO6] 9− formed after doped crystal. The method is based on the single spin-orbit coupling parameter model, in the cluster approach using Macfarlane high order perturbation formulae. The results compared with experimental data give a reasonable agreement.
The present work is devoted to the crystal field analysis of trivalent chromium doped in SrAl 2 O 4 spinel in the frame of the exchange charge model of crystal field. Using the shell model and pair approximation, we optimize the geometric structure of the crystal. The approach enables the modeling of the crystal field parameters and thus calculates the energy level scheme of Cr 3+ ions in spinel SrAl 2 O 4 . The obtained results are compared with experimental data and discussed.
The aim of this paper is to investigate, from theoretical point of view, the optical spectra and EPR (g-factors) parameters for Mn 4+ :LiGa 5 O 8 . The optical energy levels scheme has been obtained by the diagonalization of the Hamiltonian of the system, using all 50 wave functions of the LS terms of 3d 3 electron configuration. The crystal field parameters have been obtained in the exchange charge model of crystal field, taking into account the structure of the host matrix and effects of the covalent bond formation between the Mn 4+ with O 2− . The satisfactory agreement with experimental data is obtained.
Keywordsfrom the higher-order perturbation formulas. The method used is based on the two-spin-orbit coupling parameter model, in a cluster approach. The g parameters were also calculated as a second derivative of the energy, method implemented into ORCA computer program. The results were discussed and good agreement with experimental data was demonstrated.
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