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    Relaxation of the electronic states at a thin-layer YBa2Cu 3O7/PrBa2Cu3O7 interface

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    Type
    Article
    Authors
    Gómez, Javier Alexandra M
    Larkin, Ivan A.
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2010-11
    Permanent link to this record
    http://hdl.handle.net/10754/561578
    
    Metadata
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    Abstract
    We discuss in detail spin-polarized electronic structure calculations for the 1 × 1 YBa2Cu3O7/PrBa 2Cu3O7 superlattice. Our results are based on the full-potential linear augmented plane wave method and the generalized gradient approximation for the exchange-correlation functional. The on-site Coulomb interaction affecting the correlated Cu 3d and Pr 4f electrons is taken into consideration. At first glance the YBa2Cu3O 7/PrBa2Cu3O7 interface appears to be inert, i.e., the electronic states do not show a clear sign of interaction between the two component materials. Nonetheless, a total energy analysis points to a significant modification of the magnetic coupling in the vicinity of the interface due to the relaxation of the electronic structure. © 2010 Elsevier B.V. All rights reserved.
    Citation
    Gomez, J. A., Larkin, I., & Schwingenschlögl, U. (2010). Relaxation of the electronic states at a thin-layer YBa2Cu3O7/PrBa2Cu3O7 interface. Chemical Physics Letters, 500(1-3), 71–75. doi:10.1016/j.cplett.2010.09.077
    Publisher
    Elsevier BV
    Journal
    Chemical Physics Letters
    DOI
    10.1016/j.cplett.2010.09.077
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.cplett.2010.09.077
    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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