Investigations of the optical and EPR spectra for VO 2+ in LiKSO 4 crystals

Abstract

The optical spectra and EPR spectra (characterized by the spin-Hamiltonian parameters g //, g ⊥, A // and A ⊥) for the molecular ion VO 2+ in LiKSO 4 crystals are calculated from two microscopic theory methods, one of which is the complete diagonalization (of energy matrix) method (CDM) and the other is the perturbation theory method (PTM). The calculated three optical absorption bands and four spin-Hamiltonian parameters from the two methods are not only close to each other, but also in reasonable agreement with the experimental values. It appears that both theoretical methods are effective in the explanation of optical and EPR spectra for 3d 1 ions in crystals. The negative signs of hyperfine structure constants A // and A ⊥ for VO 2+ in LiKSO 4 crystals are also suggested from the calculations.