Structure and properties of functional oxide thin films: Insights from electronic-structure calculations

TL;DR

This paper reviews how electronic-structure calculations are advancing the understanding and discovery of functional oxide thin films, enabling prediction of properties and guiding experimental synthesis.

Contribution

It highlights recent advances in computational methods that predict structures and properties of oxide thin films, aiding experimental design and understanding fundamental physics.

Findings

Calculations can predict film structure and properties before synthesis.

Electronic-structure methods isolate effects of strain, chemistry, and defects.

Computational insights guide targeted material discovery.

Abstract

The confluence of state-of-the-art electronic-structure computations and modern synthetic materials growth techniques is proving indispensable in the search for and discovery of new functionalities in oxide thin films and heterostructures. Here, we review the recent contributions of electronic-structure calculations to predicting, understanding, and discovering new materials physics in thin-film perovskite oxides. We show that such calculations can accurately predict both structure and properties in advance of film synthesis, thereby guiding the search for materials combinations with specific targeted functionalities. In addition, because they can isolate and decouple the effects of various parameters which unavoidably occur simultaneously in an experiment -- such as epitaxial strain, interfacial chemistry and defect profiles -- they are able to provide new fundamental knowledge about the underlying physics. We conclude by outlining the limitations of current computational techniques, as well as some important open questions that we hope will motivate further methodological developments in the field.