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    Metal-insulator transition at the LaAlO3/SrTiO3 interface revisited: A hybrid functional study

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    Metal-insulator transition at the LaAlO3 SrTiO3 interface revisited A hybrid functional study.pdf
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    Type
    Article
    Authors
    Cossu, Fabrizio
    Eyert, V.
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2013-07-17
    Preprint Posting Date
    2013-07-16
    Permanent link to this record
    http://hdl.handle.net/10754/315732
    
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    Abstract
    We investigate the electronic properties of the LaAlO3/SrTiO3 interface using density functional theory. In contrast to previous studies, which relied on (semi-)local functionals and the GGA+U method, we here use a recently developed hybrid functional to determine the electronic structure. This approach offers the distinct advantage of accessing both the metallic and insulating multilayers on a parameter-free equal footing. As compared to calculations based on semilocal GGA functionals, our hybrid functional calculations lead to a considerably increased band gap for the insulating systems. The details of the electronic structure show substantial deviations from those obtained by GGA calculations. This casts severe doubts on all previous results based on semilocal functionals. In particular, corrections using rigid band shifts (“scissors operator”) cannot lead to valid results.
    Citation
    Cossu F, Schwingenschlögl U, Eyert V (2013) Metal-insulator transition at the LaAlO3/SrTiO3 interface revisited: A hybrid functional study. Phys Rev B 88. doi:10.1103/PhysRevB.88.045119.
    Publisher
    American Physical Society (APS)
    Journal
    Physical Review B
    DOI
    10.1103/PhysRevB.88.045119
    arXiv
    1307.4352
    Additional Links
    http://link.aps.org/doi/10.1103/PhysRevB.88.045119
    http://arxiv.org/abs/1307.4352
    ae974a485f413a2113503eed53cd6c53
    10.1103/PhysRevB.88.045119
    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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