Effects of oxygen vacancies on the electronic structure of the (LaVO3)6/SrVO3 superlattice: a computational study. (4th July 2018)

• Record Type: Journal Article
• Authors: Dai, Qingqing; Eckern, Ulrich; Schwingenschlögl, Udo
• Is Part Of: New journal of physics. Volume 20:Number 7(2018:Jul.)
• Publication Date: 2018-07-04
• Subjects: superlattice -- magnetism -- ordering -- defect; Physics -- Periodicals; Physics; Periodicals; 530.05
• DOI: 10.1088/1367-2630/aac486
• Languages: English
• ISSNs: 1367-2630

Abstract

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 V 4+ ions next to the SrO layer to V 3+ ions, while all other sites result in a metallic character.