Nature of the electronic band gap in lanthanide oxides

Gillen, R.; Clark, S.J.; Robertson, J.

Abstract

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.

Citation

Gillen, R., Clark, S., & Robertson, J. (2013). Nature of the electronic band gap in lanthanide oxides. Physical review B, 87(12), Article 125116. https://doi.org/10.1103/physrevb.87.125116

• Journal Article Type: Article
• Publication Date: Mar 13, 2013
• Deposit Date: Jun 3, 2014
• Publicly Available Date: Jul 11, 2014
• Journal: Physical review B - Condensed Matter and Materials Physics
• Print ISSN: 1098-0121
• Electronic ISSN: 1550-235X
• Publisher: American Physical Society
• Peer Reviewed: Peer Reviewed
• Volume: 87
• Issue: 12
• Article Number: 125116
• DOI: https://doi.org/10.1103/physrevb.87.125116
• Public URL: https://durham-repository.worktribe.com/output/1460724