Defects and Spectroscopic Investigation of Eu³⁺ Doping in MgGa₂O₄

Atomistic simulation is performed to study the defect properties and spectroscopy in the MgGa 2 O 4 structure. The calculations indicate that the most favorable type of intrinsic defect is generated by the cation antisite defect, in which there is an exchange of positions between Mg 2+ and Ga 3+ ions. The calculation also indicates that the incorporation of Eu 3+ dopant at the Ga 3+ (2) site is the most energetically favorable. According to a spectroscopic study using the crystal field approach, Eu 3+ replaces the Ga 3+ site occupying a combination of C 4 and C 4h symmetries while maintaining the same amount of the non‐null crystal field parameters. This result is important for the reproduction of experimental energy sublevels and Δ E ( 7 F 1 ) manifold splitting.