1307.7645 (Sebastian E. Reyes-Lillo et al.)

Antiferroelectricity and ferroelectricity in epitaxially strained PbZrO3
from first principles    [PDF]

Sebastian E. Reyes-Lillo, Karin M. Rabe

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.

View original: http://arxiv.org/abs/1307.7645