CUED Publications database

Nature of the electronic band gap in lanthanide oxides

Gillen, R and Clark, SJ and Robertson, J (2013) Nature of the electronic band gap in lanthanide oxides. Physical Review B - Condensed Matter and Materials Physics, 87. ISSN 1098-0121

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Accurate electronic structures of the technologically important lanthanide/rare-earth sesquioxides (Ln 2 O 3 , with Ln=La, ⋯,Lu) and CeO 2 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 G 0 W 0 @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 Sm 2 O 3 , Eu 2 O 3 , and Yb 2 O 3 . © 2013 American Physical Society.

Item Type: Article
Divisions: Div B > Solid State Electronics and Nanoscale Science
Depositing User: Cron Job
Date Deposited: 17 Jul 2017 18:58
Last Modified: 17 May 2018 07:03