Journal
NANO LETTERS
Volume 9, Issue 11, Pages 3720-3725Publisher
AMER CHEMICAL SOC
DOI: 10.1021/nl901824x
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Funding
- Division of Materials Science and Engineering
- Center for Nanophase Materials Sciences
- U.S. Department of Energy
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The polarization screening mechanism and ferroelectric phase stability of ultrathin BaTiO3 films exposed to water molecules is determined by first principles theory and in situ experiment. Surface crystallography data from electron diffraction combined with density functional theory calculations demonstrate that small water vapor exposures do not affect surface structure or polarization. Large exposures result in surface hydroxylation and rippling, formation of surface oxygen vacancies, and reversal of the polarization direction. Understanding interplay between ferroelectric phase stability, screening, and atomistic processes at surfaces is a key to control low-dimensional ferroelectricity.
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