Skip to main content

Research Repository

Advanced Search

Nature of the electronic band gap in lanthanide oxides

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

Nature of the electronic band gap in lanthanide oxides Thumbnail


R. Gillen

J. Robertson


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.


Gillen, R., Clark, S., & Robertson, J. (2013). Nature of the electronic band gap in lanthanide oxides. Physical review B, 87(12), Article 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
Print ISSN 1098-0121
Electronic ISSN 1550-235X
Publisher American Physical Society
Peer Reviewed Peer Reviewed
Volume 87
Issue 12
Article Number 125116


Published Journal Article (596 Kb)

Copyright Statement
Reprinted with permission from the American Physical Society: Phys. Rev. B 87, 125116 © (2013) by the American Physical Society. Readers may view, browse, and/or download material for temporary copying purposes only, provided these uses are for noncommercial personal purposes. Except as provided by law, this material may not be further reproduced, distributed, transmitted, modified, adapted, performed, displayed, published, or sold in whole or part, without prior written permission from the American Physical Society.

You might also like

Downloadable Citations