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

Qingqing Dai; Ulrich Eckern; Udo Schwingenschlögl

doi:10.1088/1367-2630/aac486

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 journal › Article › peer-review

7 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 language	English (US)
Article number	073011
Journal	NEW JOURNAL OF PHYSICS
Volume	20
Issue number	7
DOIs	https://doi.org/10.1088/1367-2630/aac486
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

Access to Document

10.1088/1367-2630/aac486

Cite this

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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.",

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