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

The structural properties and the 4f→5d transitions of Ce 3+ in strontium silicates (Sr 3 SiO 5 and Sr 2 SiO 4 ) 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 Ce 3+ 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 ( g x g y g z ) for Ce 3+ sites were obtained based on the calculated energies and wavefunctions. [ABSTRACT FROM AUTHOR]