Eu-doped KMgF₃: a possible phosphor material for radiation dosimetry

Design of opto-electric materials with tunable properties with the help of activators and defect cluster becomes one of the prime interests of current research. In this study, a detailed Density Functional Theory (DFT) based calculation has been presented to investigate geometry and electronic structure of Eu doped KMgF₃ as a probe, which has enormous technological and industrial applications including radiation dosimeters, scintillators, and so on. Using more reliable hybrid density functional, we have also calculated defect formation energies to get knowledge about the site selectivity of the activator element, relative stability of defects. The ultimate aim is to find out the microscopic origin of fundamental optical properties of Eu-KMgF₃, and provide unambiguous explanation of available experimental results