Nature of the electronic band gap in lanthanide oxides

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

doi:10.1103/physrevb.87.125116

Nature of the electronic band gap in lanthanide oxides

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

Authors

R. Gillen

Professor Stewart Clark s.j.clark@durham.ac.uk
Professor

J. Robertson

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
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

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