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

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...

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Bibliographic Details
Published in:New journal of physics 2018-07, Vol.20 (7), p.073011
Main Authors: Dai, Qingqing, Eckern, Ulrich, Schwingenschlögl, Udo
Format: Article
Language:English
Subjects:
defect
Electronic structure
Electrons
First principles
Free energy
Heat of formation
magnetism
Mathematical analysis
ordering
Physics
superlattice
Superlattices
Vacancies
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Summary: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.
ISSN:1367-2630
DOI:10.1088/1367-2630/aac486