First-Principles Modeling of Interface Effects in Oxides

Abstract

This work is an attempt to provide a self-contained introduction to the field of atomic modeling of oxide interfaces, focusing primarily on the first-principles modeling techniques based on density functional theory. By way of introduction, a brief description of common oxides and their technological applications are included. We then discuss the first principles methods that have proven effective in dealing with oxide-based interface problems, including common techniques of building structural models. Examples of validating the atomistic model of an interface experimentally are given along with predictions of interface properties. We conclude with a brief summary of the field and the remaining challenges it faces.