The nature of ferroelectricity under pressure

TL;DR

This paper uses first-principles calculations to explore how hydrostatic pressure influences ferroelectricity in perovskite oxides, revealing that ferroelectricity can occur at high pressures contrary to previous beliefs.

Contribution

It provides the first ab-initio analysis demonstrating ferroelectricity in perovskites under high pressure and explains the unusual nature of this pressure-induced ferroelectricity.

Findings

Ferroelectricity appears at high pressure in perovskites.

The nature of pressure-induced ferroelectricity is unusual and distinct from ambient conditions.

First-principles methods effectively predict ferroelectric behavior under pressure.

Abstract

Advances in first-principles computational approaches have, over the past fifteen years, made possible the investigation of physical properties of ferroelectric systems. In particular, such approaches have led to a microscopic understanding of the occurrence of ferroelectricity in perovskite oxides at ambient pressure. In this paper, we report ab-initio studies on the effect of hydrostatic pressure on the ferroelectricity in perovskites and related materials. We found that, unlike commonly believed, these materials exhibit ferroelectricity at high enough pressure. We also explained in details the (unusual) nature of this ferroelectricity.