The open archive for STFC research publications

Full Record Details

Persistent URL http://purl.org/net/epubs/work/40373
Record Status Checked
Record Id 40373
Title Electronic structure of rare earth oxides
Abstract The electronic structures of dioxides, REO2, and sesquioxides, RE2O3, of the rare earths, RE=Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy and Ho, are calculated with the self-interaction-corrected local-spin-density approximation. The valencies of the rare earth ions are determined from total-energy minimization. Ce, Pr, and Tb are found to have tetravalent configurations in their dioxides, while for all the sesquioxides the trivalent ground-state configuration is most favourable. Tetravalent NdO2 is predicted to exist as a metastable phase – unstable towards the formation of hexagonal Nd2O3. The trends of the band gap structure are discussed.
Organisation CCLRC , CSE , CSE-BTG
Funding Information
Related Research Object(s):
Licence Information:
Language English (EN)
Type Details URI(s) Local file(s) Year
Book Chapter or Section In Rare Earth Oxide Thin Films: Growth, Characterization , and Applications. Topics in Applied Physics Vol.106 edited by M Fanciulli, G Scarel, 331-343. Berlin: Springer, 2007. https://doi.org/10.1007/11499893_19 2007