Abstract
The exchange charge model of crystal field was used to calculate the crystal filed parameters (CFPs) acting upon the V2+ electrons in the Al2O3 crystals. With those CFPs, the crystal field Hamiltonian was diagonalized in the complete space spanned by all wave functions of the 3d3 electron configuration of divalent vanadium. The obtained wave functions of the calculated energy levels were used to estimate the zero filed splitting (ZFS) of the ground state and g factors of ground and the first excited states for V2+ ion in Al2O3 crystals. The theoretical results are in good agreement with the corresponding experimental data. Numerical estimations of the contributions to the ZFS and g factors arising from the nearest ligands and ions from further coordination spheres were performed. It has been shown that consideration of a large cluster around an impurity ion leads to improvement of the calculated results.
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