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    Electronic Reconstruction in (LaVO3 ) m /SrVO3 ( m = 5, 6) Superlattices

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    Type
    Article
    Authors
    Dai, Qingqing
    Lüders, Ulrike
    Frésard, Raymond
    Eckern, Ulrich
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2018-05-04
    Online Publication Date
    2018-05-04
    Print Publication Date
    2018-06
    Permanent link to this record
    http://hdl.handle.net/10754/627845
    
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    Abstract
    The (LaV3+O3)m/SrV4+O3 (m = 5, 6) superlattices are investigated by first principles calculations. While bulk LaVO3 is a C-type antiferromagnetic semiconductor and bulk SrVO3 is a paramagnetic metal, semiconducting A-type antiferromagnetic states for both superlattices are found due to epitaxial strain. At the interfaces, however, the V spins couple antiferromagnetically for m = 5 and ferromagnetically for m = 6 (m-dependence of the magnetization). Electronic reconstruction in form of charge ordering is predicted to occur with V3+ and V4+ states arranged in a checkerboard pattern on both sides of the SrO layer. As compared to bulk LaVO3, the presence of V4+ ions introduces in-gap states that strongly reduce the bandgap and influence the orbital occupation and ordering.
    Citation
    Dai Q, Lüders U, Frésard R, Eckern U, Schwingenschlögl U (2018) Electronic Reconstruction in (LaVO3 ) m /SrVO3 ( m = 5, 6) Superlattices. Advanced Materials Interfaces: 1701169. Available: http://dx.doi.org/10.1002/admi.201701169.
    Sponsors
    The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). It was also supported by the German Science Foundation (DFG) through TRR 80.
    Publisher
    Wiley
    Journal
    Advanced Materials Interfaces
    DOI
    10.1002/admi.201701169
    Additional Links
    https://onlinelibrary.wiley.com/doi/full/10.1002/admi.201701169
    https://opus.bibliothek.uni-augsburg.de/opus4/files/41819/41819.pdf
    ae974a485f413a2113503eed53cd6c53
    10.1002/admi.201701169
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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