By means of first principles calculations, we comprehensively investigate the stability of O vacancies at the different possible sites in the (LaVO3)6/SrVO3 superlattice and their effect on the electronic structure. Formation energy calculations demonstrate that O vacancies are formed most easily in or close to the SrO layer. We show that O vacancies at these energetically favorable sites conserve the semiconducting character of the superlattice by reducing V4+ ions next to the SrO layer to V3+ ions, while all other sites result in a metallic character.
Bibliographical noteFunding Information:
The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). Financial support from the German Research Foundation (DFG) through TRR 80 is acknowledged.
© 2018 The Author(s). Published by IOP Publishing Ltd on behalf of Deutsche Physikalische Gesellschaft.
ASJC Scopus subject areas
- Physics and Astronomy(all)