Nature of the electronic band gap in lanthanide oxides.

By R. Gillen, S. Clark, John Robertson. 2012

193 citations recorded by the source corpus.

Accurate electronic structures of the technologically important lanthanide/rare-earth sesquioxides (Ln${}_{2}$O${}_{3}$, with $\text{Ln}=\text{La},\ensuremath{\cdots},$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 2$p$ states and lanthanide 5$d$ states is nearly independent of the lanthanide, while the minimum gap varies as filled or empty Ln 4$f$ states come into this gap. sX-LDA predicts the unoccupied 4$f$ 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${}_{3}$.

Subfields: Condensed Matter Physics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/aa03a9edb43feec01f96308684ee894cc4cc28de

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In Materials Chemistry

1. Roberto Dovesi
2. Claudio Marcelo Zicovich-Wilson
3. Roberto Orlando
4. Bartolomeo Civalleri

Citations in the corpus

• Quantum‐mechanical condensed matter simulations with CRYSTAL (2018, background): “, 2012), this is not routinely done and the control over specific electronic and magnetic configurations might become problematic (Gillen et al., 2013).”