Effects of oxygen vacancies on the electronic structure of the (LaVO3)6/SrVO3 superlattice: a computational study

Qingqing Dai, Ulrich Eckern, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

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.
Original languageEnglish (US)
Pages (from-to)073011
JournalNew Journal of Physics
Volume20
Issue number7
DOIs
StatePublished - Jul 4 2018

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