Nature of the electronic band gap in lanthanide oxides

Roland Gillen, Stewart J. Clark, and John Robertson
Phys. Rev. B 87, 125116 – Published 13 March 2013

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.

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  • Received 29 June 2012

DOI:https://doi.org/10.1103/PhysRevB.87.125116

©2013 American Physical Society

Authors & Affiliations

Roland Gillen1,*, Stewart J. Clark2, and John Robertson1

  • 1Department of Engineering, University of Cambridge, Cambridge CB3 0FA, United Kingdom
  • 2Physics Department, Durham University, Durham, United Kingdom

  • *rg403@cam.ac.uk

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Vol. 87, Iss. 12 — 15 March 2013

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