Electronic, bonding, and optical properties of CeO2 and Ce2O3 from first principles
2001 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 64, no 11Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2001. Vol. 64, no 11
spin-density approximation, cerium dioxide, orbital polarization, brillouin-zone, special points, band theory, systems, alpha, localization, transition
IdentifiersURN: urn:nbn:se:kth:diva-20957DOI: 115108ISI: 000171136700046OAI: oai:DiVA.org:kth-20957DiVA: diva2:339654
QC 201005252010-08-102010-08-10Bibliographically approved