Publication details for Professor Stewart ClarkGillen, R., Clark, S.J. & Robertson, J. (2013). Nature of the electronic band gap in lanthanide oxides. Physical Review B 87(12): 125116.
- Publication type: Journal Article
- ISSN/ISBN: 1098-0121, 1550-235X
- DOI: 10.1103/PhysRevB.87.125116
- Further publication details on publisher web site
- Durham Research Online (DRO) - may include full text
Author(s) from Durham
Accurate electronic structures of the technologically important lanthanide/rare-earth sesquioxides (Ln2O3, with Ln=La,⋯,Lu) and CeO2 have been calculated using hybrid density functionals HSE03, HSE06, and screened exchange (sX-LDA). We find that these density functional methods describe the strongly correlated Ln f electrons as well as the recent G0W0@LDA+U results, generally yielding the correct band gaps and trends across the Ln period. For HSE, the band gap between O 2p states and lanthanide 5d states is nearly independent of the lanthanide, while the minimum gap varies as filled or empty Ln 4f states come into this gap. sX-LDA predicts the unoccupied 4f levels at higher energies, which leads to a better agreement with experiments for Sm2O3, Eu2O3, and Yb2O3.