Abstract
A theoretical investigation is reported of the fine structure levels and the spin-singlet contributions to zero-field-splitting (ZFS) parameters for Cr2+ ion in CdGa2S4 crystals. Firstly, the complete energy matrix including all spin states for a 3d 4 ion in tetrahedral D 2d symmetry is constructed according the double-group chain in the strong-field scheme. Then, by diagonalizing the complete energy of electron–electron interactions, the crystal field and the spin–orbit coupling for the Cr2+ (3d 4) ion in CdGa2S4 crystal, the fine structure levels and the spin-singlet contributions to ZFS parameters a, D and F are calculated. The results show that the spin-singlet contribution to D is negligible, but the contributions to a and F are very important. So, to obtain more accurate ZFS parameters for 3d 4 ions in the tetrahedral crystals, all spin states should be considered.
Acknowledgement
This work was supported by the Research Foundation of Ludong University (LY20072801) of China.