Density Functional Characterization of the 4f‐Relevant Electronic Transitions of Lanthanide‐Doped Lu2O3 Luminescence Materials

Abstract Herein, we present a theoretical study on trivalent‐lanthanide‐substituted luminescence materials (Lu 2 O 3 : Ln; with Ln=Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb) by using first‐principles calculations based on the Coulomb‐corrected density functional theory (DFT+ U ). Large‐scale calculations of electronic the structure are carried out with the goal of pinpointing the 4 f ‐relevant electronic transition rule and optical features of Lu 2 O 3 : Ln systems. A characteristic double “zigzag” pattern for Ln 3+ and Ln 2+ energy levels is observed. Accordingly, four types of electric‐dipole allowed transition modes are predicted in the lanthanide‐doped Lu 2 O 3 family, with Lu 2 O 3 : Eu and Lu 2 O 3 : Yb showing superior absorption features. Finally, this 4 f ‐controlled electronic transition image provides useful guidance for designing new luminescence materials with desired properties.