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- W3215193758 abstract "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." @default.
- W3215193758 created "2021-12-06" @default.
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- W3215193758 date "2021-12-01" @default.
- W3215193758 modified "2023-10-18" @default.
- W3215193758 title "First-principles energy band calculation of Pr-doped ZrSiO<sub>4</sub>" @default.
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- W3215193758 doi "https://doi.org/10.2109/jcersj2.21125" @default.
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