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arXiv · 1307.7645

Antiferroelectricity and ferroelectricity in epitaxially strained PbZrO3 from first principles

Sebastian E. Reyes-Lillo·Karin M. Rabe
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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.

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Sebastian E. Reyes-Lillo, Karin M. Rabe. 2013-07-29. Antiferroelectricity and ferroelectricity in epitaxially strained PbZrO3 from first principles. https://doi.org/10.1103/physrevb.88.180102

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