First-principles calculations of the YBa\(_{2}\)Cu\(_{3}\)O\(_{7}\)/PrBa\(_{2}\)Cu\(_{3}\)O\(_{7}\) interface (Q975023)

GGA and LSDA+U electronic structure calculations for the isostructural compounds YBCO and PBCO are presented, as well as for a \(1 \times 1\) YBCO/PBCO supercell. The authors establish that a simplified ferromagnetic alignment of the magnetic moments does not significantly affect the electronic structure of the systems under consideration. In particular, the CuO\(_2\) planes which are responsible for superconductivity in the case of YBCO are studied, finding only a small charge transfer at the YBCO/PBCO interface. At the same time, the partial Cu \(3d\) DOS of the YBCO/PBCO system deviates strongly from the YBCO and PBCO bulk shapes, adopting a clearly metallic character. This rearrangement is attributed to a significant reorganization of the states deep below the Fermi level. Some graphical illustrations are provided in the last part of this paper.