Abstract
Accurate electronic structures of the technologically important lanthanide/rare-earth sesquioxides (LnO, with Lu) and CeO 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 electrons as well as the recent @LDA results, generally yielding the correct band gaps and trends across the Ln period. For HSE, the band gap between O 2 states and lanthanide 5 states is nearly independent of the lanthanide, while the minimum gap varies as filled or empty Ln 4 states come into this gap. sX-LDA predicts the unoccupied 4 levels at higher energies, which leads to a better agreement with experiments for SmO, EuO, and YbO.
- Received 29 June 2012
DOI:https://doi.org/10.1103/PhysRevB.87.125116
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