Electronic structure of CeF3 crystal

Abstract

CeF3 crystal is a fast, high radiation hardness scintillator. Since it was proposed as possible scintillator used for calorimeter of L3P, much work has been made on this material. But almost no theoretical work has been done on this field. In this paper, we use different cluster model and try to simulate the electronic structure of this material, including LaF3 doped by Ce3+ and CeF3 crystal. Results are compared with the experiment. It is found that Ce3+ itself plays an important role in the optical property of CeF3 crystal.