Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5398594 | Journal of Luminescence | 2016 | 5 Pages |
Abstract
The structural properties and the 4fâ5d 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 4fâ5d 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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Jun Cheng, Jiajia Cai, Jun Wen, Yonghu Chen, Min Yin, Changkui Duan,