Ab-initio study on the structural and spectral properties of Ce3+ in strontium silicates phosphors

The structural properties and the 4f→5d transitions of Ce3+ in strontium silicates (Sr3SiO5 and Sr2SiO4) were investigated using the density functional theory (DFT) with the supercell models and the wavefunction-based CASSCF/CASPT2 embedded cluster methods. The calculated 4f→5d transition energies are associated with two types of Ce3+ sites and show good consistency with the experimental spectra available. Moreover, the crystal-field parameters and the anisotropic g-tensors as well as the signs of the product of the principal g-values (gxgygz) for Ce3+ sites were obtained based on the calculated energies and wavefunctions.