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.
@article{arxiv.1307.7645,
title = {Antiferroelectricity and ferroelectricity in epitaxially strained PbZrO3 from first principles},
author = {Sebastian E. Reyes-Lillo and Karin M. Rabe},
journal= {arXiv preprint arXiv:1307.7645},
year = {2014}
}