Antiferroelectricity and ferroelectricity in epitaxially strained PbZrO3 from first principles

TL;DR

This study uses first-principles density functional calculations to explore how epitaxial strain influences the competition between ferroelectric and antiferroelectric phases in PbZrO3, revealing strain-dependent phase stability.

Contribution

It provides a detailed first-principles analysis of the strain-induced phase behavior in PbZrO3, highlighting the conditions favoring ferroelectricity or antiferroelectricity.

Findings

Small energy difference between polar and nonpolar phases across strains

Ferroelectricity favored under compressive strain

Antiferroelectricity stabilized under tensile strain

Abstract

Density functional calculations are performed to study the effect of epitaxial strain on PbZrO3. We find a remarkably small energy difference between the epitaxially strained polar R3c and nonpolar Pbam structures over the full range of experimentally accessible epitaxial strains -3% < \eta < 4%. While ferroelectricity is favored for all compressive strains, for tensile strains the small energy difference between the nonpolar ground state and the alternative polar phase yields a robust antiferroelectric ground state. The coexistence of ferroelectricity and antiferroelectricity observed in thin films is attributed to a combination of strain and depolarization field effects.