The nature of the electronic band gap in lanthanide oxides

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.

7 pages, 4 figures, 2 tables

References in corpus (4)

• VO2: A Novel View from Band Theory
• Anisotropy and Magnetism in the LSDA+U Method
• The f-electron challenge: localized and itinerant states in lanthanide oxides united by GW@LDA+U
• Band structure calculations of CuAlO2, CuGaO2, CuInO2 and CuCrO2 by screened exchange

Cited by in corpus (10)

• Role of intermediate 4$f$ states in tuning the band structure of high entropy oxides
• Accurate screened exchange band structures for transition metal monoxides MnO, FeO, CoO and NiO
• Ceria co-doping: Synergistic or average effect?
• Efficient thermoelectric materials using nonmagnetic double perovskites with $d^0$/$d^6$ band filling
• Electronic structure and excitations in oxygen deficient CeO${}_{2-\delta }$ from DFT calculations
• Type-II Dirac line node in strained Na3N
• Hybrid-DFT+V${}_w$ method for accurate band structure of correlated transition metal compounds: the case of cerium dioxide
• A complementary screening for quantum spin Hall insulators in 2D exfoliable materials
• Combining semi-local exchange with dynamical mean-field theory: electronic structure and optical response of rare-earth sesquioxides
• Collective magnetic response of CeO2 nanoparticles