Electronic Charge and Orbital Reconstruction at Cuprate-Titanate Interfaces

Abstract

In complex transition metal oxide heterostructures of physically dissimilar perovskite compounds, interface phenomena can lead to novel physical properties not observed in either of their constituents. This remarkable feature opens new prospects for technological applications in oxide electronic devices based on nm-thin oxide films. Here we report on a significant electronic charge and orbital reconstruction at interfaces between YBa₂Cu₃O₆ and SrTiO₃ studied using local spin density approximation (LSDA) with intra-atomic Coulomb repulsion (LSDA+U). We show that the interface polarity results in the metallicity of cuprate-titanate superlattices with the hole carriers concentrated predominantly in the CuO₂ and BaO layers and in the first interface TiO₂ and SrO planes. We also find that the interface structural relaxation causes a strong change of orbital occupation of Cu 3d orbitals in the CuO₂ layers. The concomitant change of Cu valency from +2 to +3 is related to the partial occupation of the Cu $3d_{3z^{2}-r^{2}}$ orbitals at the interface with SrO planes terminating SrTiO₃. Interface-induced predoping and orbital reconstruction in CuO₂ layers are key mechanisms which control the superconducting properties of field-effect devices developed on the basis of cuprate-titanate heterostructures.