Antiferroelectricity and ferroelectricity in epitaxially strained PbZrO3 from first principles

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% < η< 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.

4 pages, 3 figures

References in corpus (2)

• Giant electrocaloric effect in thin film Pb Zr_0.95 Ti_0.05 O_3
• First-principles study of epitaxial strain in perovskites

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• Coexistence of ferroelectric and ferrielectric phases in ultrathin antiferroelectric PbZrO3 thin films
• Birefringence induced by antiferroelectric switching in transparent polycrystalline $PbZ{r}_{0.95}T{i}_{0.05}{O}_3$ film
• On the possibility that PbZrO${}_3$ not be antiferroelectric