Journal
PHYSICAL REVIEW B
Volume 87, Issue 12, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.87.125116
Keywords
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Funding
- Engineering and Physical Sciences Research Council [EP/I029907/1, EP/K013718/1] Funding Source: researchfish
- EPSRC [EP/K013718/1, EP/I029907/1] Funding Source: UKRI
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Accurate electronic structures of the technologically important lanthanide/rare-earth sesquioxides (Ln(2)O(3), 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 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 Sm2O3, Eu2O3, and Yb2O3.
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