Electronic, bonding, and optical properties of CeO2 and Ce2O3 from first principles

• 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 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.

Nyckelord

spin-density approximation

cerium dioxide

orbital polarization

brillouin-zone

special points

band theory

systems

alpha

localization

transition

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)