PESUDOPOTENIAL DENSITY FUNCTIONAL THEORY STUDY OF AU/YBCO INTERFACE

Abstract

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.