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    First-Principles Calculations of Electronic States and Self-Doping Effects at a 45° Grain Boundary in the High Temperature YBa2Cu3O7 Superconductor

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    First-Principles Calculations of Electronic States and Self-Doping Effects at a 45° Grain Boundary in the High Temperature YBa2Cu3O7 Superconductor.pdf
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    Type
    Article
    Authors
    Schwingenschlögl, Udo cc
    Schuster, Cosima
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Office of the VP
    Physical Science and Engineering (PSE) Division
    Date
    2009-06-03
    Preprint Posting Date
    2009-05-04
    Permanent link to this record
    http://hdl.handle.net/10754/315734
    
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    Abstract
    The charge redistribution at grain boundaries determines the applicability of high-Tc superconductors in electronic devices because the transport across the grains can be hindered considerably. We investigate the local charge transfer and the modification of the electronic states in the vicinity of the grain-grain interface by ab initio calculations for a (normal-state) 45°-tilted [001] grain boundary in YBa2Cu3O7. Our results explain the suppressed interface transport and the influence of grain boundary doping in a quantitative manner, in accordance with the experimental situation. The charge redistribution is found to be strongly inhomogeneous, which has a substantial effect on transport properties since it gives rise to a self-doping of 0.10±0.02 holes per Cu atom.
    Citation
    Schwingenschlögl U, Schuster C (2009) First-Principles Calculations of Electronic States and Self-Doping Effects at a 45° Grain Boundary in the High Temperature YBa2Cu3O7 Superconductor. Physical Review Letters 102. doi:10.1103/PhysRevLett.102.227002.
    Publisher
    American Physical Society (APS)
    Journal
    Physical Review Letters
    DOI
    10.1103/PhysRevLett.102.227002
    arXiv
    0905.0341
    Additional Links
    http://link.aps.org/doi/10.1103/PhysRevLett.102.227002
    http://arxiv.org/abs/0905.0341
    ae974a485f413a2113503eed53cd6c53
    10.1103/PhysRevLett.102.227002
    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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