Tuesday, July 30, 2013

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

Antiferroelectricity and ferroelectricity in epitaxially strained PbZrO3
from first principles

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

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