Abstract
First-principles electronic structure calculations of cerium oxide in two forms, and are presented. The state of Ce is treated as a part of the inner core in and as a valence-band-like state in The calculated ground-state and magnetic properties of the Ce (III) oxide are shown to be in agreement with available experimental data as well as the calculated ground-state and optical properties of Ce (IV) dioxide. The nature of the bonding in cerium oxide is discussed on the basis of an analysis of the charge-density and electron localization function distributions and described as a polarized ionic bond in both oxides.
- Received 12 May 2000
DOI:https://doi.org/10.1103/PhysRevB.64.115108
©2001 American Physical Society