Electronic structure studies and predictions for new Ce-doped gamma detector materials

We have developed a theoretical approach based on first-principles calculations to select candidate Ce activated scintillator materials for synthesis. Our theoretical approach involves the calculation of the groundstate bandstructure of the Ce doped material as well as the calculation of the (Ce³⁺)* excited state. From our theoretical studies of known scintillators and non-scintillators we have developed a set of criteria that characterize bright Ce activated scintillators. Applying these criteria to new compounds we were able to successfully predict that Ba₂YCl₇:Ce would be a bright scintillator.