Pesudopotenial density functional theory study of auybco interface

Abstract EN

The Au / YBCO interface is represented by a simple model showing the contact of two surfaces of an epitaxial interface with the orientation relationship Au (111) / YBCO (001) where [011] Au is parallel to [100]YBCO for which termination surface of the substrate corresponds to the CuO layer of YBCO.

A simplest model with different configuration Au (001) / YBCO (001) is used to calculate the interaction energies using pseudopotential DFT approach as a function of the separation distance between the metallic film and the surface of the superconductive substrate in different configurations.

The configuration with the highest interaction energy at the interface Au / YBCO (001) was found to correspond to the deposition of Au film in such way that the Au atoms of the interfacial monolayer are top oxygen atoms of the substrate surface.