Optical properties of rare-earth doped Sr3Al2O6

This paper describes a computational study of extrinsic defect of Sr3Al2O6 induced by trivalent rare-earth dopants. Solution energies for a range of possible doping mechanisms are calculated, and predictions made of doping sites and charge-compensation schemes. It is shown that there are definite trends going along the rare-earth series. Atomistic modeling is used to calculate the symmetry and detailed geometry of the dopant ion-host lattice system, and this information is then used to calculate the crystal field parameters, which are an important indicator in assessing the optical behaviour of the system. The transition levels are then calculated for the Eu3+-substituted material, and comparisons with the experimental results were done.