Electronic, bonding, and optical properties of CeO2 and Ce2O3 from first principles - art. no. 115108

First-principles electronic structure calculations of cerium oxide in two forms, CeO2 and Ce2O3, are Presented. The 4f state of Ce is treated as a part of the inner core in Ce2O3 and as a valence-band-like state in CeO2,. The calculated ground-state and m