Theoretical Investigation of the EPR G-Factor for the Axial Symmetry Ce3+ Center in the BaWO4 Single Crystal

Abstract

The parameters g-factor (g|| and g⊥) together with the local structure of the Ce3+ center in BaWO4 single crystal (scheelite structure crystals) were theoretically investigated using a complete diagonalization procedure of energy matrix (CDM method). The intrinsic parameters were calculated. It is shown that the experimental and the calculated values of the g-factors are in good agreement. The angular distortion has also been calculated. It was found that the polar angles of the impurity–ligand bonding are smaller than in BaWO4 single crystal (Δθ≈1.00 ) . The validity of the results and the changing in the local environment of the impurity–cerium ion is also discussed.