Investigation of the microstructure and electronic features for Ce3+-doped YAG crystal: A first-principle study

•A novel stable phase of Ce3+-doped of YAG with C222 space group has been uncovered for the first time.•The calculations of the electronic band structure indicate that the Ce3+ doped YAG possesses a conductive character because the Fermi level is crossed through by the conduction band.•The electron localization function of Ce3+-doped YAG is calculated and the result suggests that the Ce-O interaction is an ionic bond.