Theoretical calculations of optical spectra and their pressure-induced shifts of MgAl2O4:Cr3+

The energy levels of spectrum, wavefunctions and crystal-field parameters of MgAl2O4:Cr3+ at normal pressure have been calculated by the means of diagonalizing the complete d(3) energy matrix (DCEM). With these results, the g factor of the ground state at normal pressure and the pressure-induced shift (PS) of the spectral levels are also calculated uniformly, and the calculated results are all in good agreement with the experimental ones. And the contributions of various crystal-field parameters to the energy levels at normal pressure and the variational rates of the R, line shifting with the pressure are calculated, from which the physical origin of the red shift of the R, line shifting with increasing pressure have been clearly shown.