Abstract
We discuss results of spin-polarized electronic structure calculations for a 1 × 1 YBa 2Cu 3O 7/PrBa 2Cu 3O 7 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 3 d and Pr 4 f electrons is considered by using the LSDA+ U approach. The electronic states of the YBa 2Cu 3O 7/PrBa 2Cu 3O 7 interface are compared with the respective states in the PrBa 2Cu 3O 7 and YBa 2Cu 3O 7 bulk compounds, where we focus on the magnetic Pr atoms and the Cu atoms in the CuO 2 planes.
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