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 language | English (US) |
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Article number | 073011 |
Journal | NEW JOURNAL OF PHYSICS |
Volume | 20 |
Issue number | 7 |
DOIs | |
State | Published - 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