First-principles calculations of the YBa2Cu3O7/PrBa2Cu3O7 interface

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

Mathematics and Computers in Simulation (MATCOM), 2010, vol. 80, issue 7, 1499-1508

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.

Keywords: LSDA+U; YBCO; PBCO; Superconductor (search for similar items in EconPapers)
Date: 2010
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Persistent link: https://EconPapers.repec.org/RePEc:eee:matcom:v:80:y:2010:i:7:p:1499-1508

DOI: 10.1016/j.matcom.2009.05.012

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