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

6 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)
Article number073011
JournalNEW JOURNAL OF PHYSICS
Volume20
Issue number7
DOIs
StatePublished - Jul 2018

Bibliographical note

Publisher Copyright:
© 2018 The Author(s). Published by IOP Publishing Ltd on behalf of Deutsche Physikalische Gesellschaft.

Keywords

  • defect
  • magnetism
  • ordering
  • superlattice

ASJC Scopus subject areas

  • General Physics and Astronomy

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