A computational study of CaWO4: Raman spectrum, intrinsic defects, and excited state properties

In this study, we present an ab initio investigation of the optical properties of CaWO4. The crystal structure of the bulk material along with its vibrational (in the ground state) and optical properties (in both ground and excited states) were analyzed. Our simulations accurately identified the observed Raman signature of the material. Additionally, we simulated the intrinsic luminescence properties of CaWO4 and identified the charge transfer that occurs during the de-excitation process. Finally, through the use of ab initio techniques, the intrinsic defect formation energies and their corresponding concentrations were determined providing the first instance of such findings for this material.