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First-principles calculations of the YBa2Cu3O7/PrBa2Cu3O7 interface

Author

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  • Gomez, J.A.
  • Larkin, I.
  • Schwingenschlögl, U.

Abstract

We discuss results of spin-polarized electronic structure calculations for a 1×1 YBa2Cu3O7/PrBa2Cu3O7 supercell, obtained by the full-potential linear augmented plane wave (FLAPW) method as implemented in the WIEN2k package. The calculations are based on the generalized gradient approximation for the exchange correlation functional. The on-site Coulomb interaction of the correlated Cu 3d and Pr 4f electrons is considered by using the LSDA+U approach. The electronic states of the YBa2Cu3O7/PrBa2Cu3O7 interface are compared with the respective states in the PrBa2Cu3O7 and YBa2Cu3O7 bulk compounds, where we focus on the magnetic Pr atoms and the Cu atoms in the CuO2 planes.

Suggested Citation

  • Gomez, J.A. & Larkin, I. & Schwingenschlögl, U., 2010. "First-principles calculations of the YBa2Cu3O7/PrBa2Cu3O7 interface," Mathematics and Computers in Simulation (MATCOM), Elsevier, vol. 80(7), pages 1499-1508.
    • Handle: RePEc:eee:matcom:v:80:y:2010:i:7:p:1499-1508
    DOI: 10.1016/j.matcom.2009.05.012
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    1. Kazunori Takada & Hiroya Sakurai & Eiji Takayama-Muromachi & Fujio Izumi & Ruben A. Dilanian & Takayoshi Sasaki, 2003. "Superconductivity in two-dimensional CoO2 layers," Nature, Nature, vol. 422(6927), pages 53-55, March.
    2. J. P. Carbotte & E. Schachinger & D. N. Basov, 1999. "Coupling strength of charge carriers to spin fluctuations in high-temperature superconductors," Nature, Nature, vol. 401(6751), pages 354-356, September.
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    Keywords

    LSDA+U; YBCO; PBCO; Superconductor;
    All these keywords.

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