Nature of the electronic band gap in lanthanide oxides

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 Sm2O 3, Eu2O3, and Yb2O3. © 2013 American Physical Society.

Nature of heterointerfaces in GaAs/InAs and InAs/GaAs axial nanowire heterostructures

The structural and compositional characteristics of heterointerfaces of Au-catalyzed GaAs/InAs and InAs/GaAs axial nanowire heterostructures were comprehensively investigated by transmission electron microscopy. It has been found that the GaAs/InAs interface is not sharp and contains an InGaAs transition segment, and in contrast, the InAs/GaAs interface is atomically sharp. This difference in the nature of heterointerfaces can be attributed to the difference in the affinity of the group III elements with the catalyst material. © 2008 American Institute of Physics.