First-principles modeling of strain in perovskite ferroelectric thin films

TL;DR

This paper reviews how first-principles calculations help understand the impact of substrate-induced strain on the properties of epitaxially grown perovskite ferroelectric thin films, focusing on BaTiO3 and other materials.

Contribution

It provides a comprehensive review of first-principles modeling techniques applied to strain effects in perovskite ferroelectric films, including new unpublished data and analysis.

Findings

Strain significantly influences ferroelectric properties.

First-principles calculations elucidate strain-induced phase transitions.

The study offers detailed computational methodologies for future research.

Abstract

We review the role that first-principles calculations have played in understanding the effects of substrate-imposed misfit strain on epitaxially grown perovskite ferroelectric films. We do so by analyzing the case of BaTiO$_3$, complementing our previous publications on this subject with unpublished data to help explain in detail how these calculations are done. We also review similar studies in the literature for other perovskite ferroelectric-film materials.