Electronic, bonding, and optical properties of CeO 2 and Ce 2 O 3 from first principles

摘要: First-principles electronic structure calculations of cerium oxide in two forms, ${\mathrm{CeO}}_{2}$ and ${\mathrm{Ce}}_{2}{\mathrm{O}}_{3},$ are presented. The $4f$ state Ce is treated as a part the inner core ${\mathrm{Ce}}_{2}{\mathrm{O}}_{3}$ valence-band-like ${\mathrm{CeO}}_{2}.$ calculated ground-state magnetic properties (III) shown to be agreement with available experimental data well optical (IV) dioxide. nature bonding discussed on basis an analysis charge-density electron localization function distributions described polarized ionic bond both oxides.