Electronic charge and orbital reconstruction at cuprate-titanate interfaces

TL;DR

This study reveals significant electronic charge and orbital reconstructions at cuprate-titanate interfaces, affecting their metallicity and potentially controlling superconducting properties in oxide electronic devices.

Contribution

It demonstrates how interface polarity induces charge and orbital changes in cuprate-titanate heterostructures using LSDA+U calculations, a novel insight into interface-driven phenomena.

Findings

Charge concentrates in CuO2, BaO, TiO2, and SrO layers.

Orbital occupation of Cu 3d orbitals changes with interface relaxation.

Cu valency shifts from +2 to +3 at the interface.

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.