  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.
