Atomistic simulation and spectroscopy study of the Eu-doped NaCdPO4 compound

Abstract Atomistic simulation based on lattice energy minimization was performed to study the defect process caused by europium in the NaCdPO4 structure. The calculations suggest that the most favorable intrinsic defect type is formed by cation anti-site defect, in which Na+ and Cd2+ ions exchange positions. The calculation also reveals that doping by Eu3+ on the Cd site is the most energetically favorable. Charge compensation by NaCdʼ anti-site defect is probable. Crystal field parameters are then calculated and used to obtain the 7F1 sublevels of the Eu3+, which we use to discuss the local symmetry of the Eu3+.