2021 Volume 129 Issue 12 Pages 764-769
The electronic structure of Pr-doped ZrSiO4 is calculated using modified Becke–Johnson potential plus on-site Coulomb interaction (MBJ + U). The minimum energy gap of ZrSiO4 calculated using the MBJ method is 5.8 eV, which is close to the experimental value. When a Pr atom replaced one of Zr atoms, strongly localized Pr 4f states appear in the forbidden gap of ZrSiO4. By considering the on-site Coulomb interaction in addition to the MBJ potential, the empty Pr 4f states appear about 2 eV above the valence band maximum of ZrSiO4. Compared with generalized gradient approximation (GGA), MBJ, and GGA + U approaches, MBJ + U better describes the position of empty Pr 4f states for Pr-yellow pigment.