Study of optical spectra and thermal shifts of R1-line of LaAlO3:Cr3+

Based on the strong scheme of ligand field theory and the non-coupling trigonal bases, the d3 complete energy matrix was constructed, which include the cubic crystal field, coulomb interactions, spin-orbit coupling, and low-symmetry crystal field. By means of diagonalizing the complete d3 energy matrix (DCEM), the energy levels, wavefunctions and crystal-field parameters of LaAlO3:Cr3+ at normal pressure have been calculated. In terms of these results, the g factor of the ground state under normal pressure and low temperature has been calculated and proved to be consistent with experiment data. By taking into account the wavefunctions and Thermal Shift theory, the thermal shifts of R1-line of LaAlO3:Cr3+ were calculated and the related parameters were determined. All the results are in good agreement with the experimental ones. Furthermore, the results show the physical origin and micro-mechanism of R1-line thermal shifts more completely.