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Atomistic Screening Mechanism of Ferroelectric Surfaces: An In Situ Study of the Polar Phase in Ultrathin BaTiO3 Films Exposed to H2O
KTH, School of Engineering Sciences (SCI), Theoretical Physics.
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2009 (English)In: Nano letters (Print), ISSN 1530-6984, E-ISSN 1530-6992, Vol. 9, no 11, 3720-3725 p.Article in journal (Refereed) Published
Abstract [en]

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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2009. Vol. 9, no 11, 3720-3725 p.
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Engineering and Technology
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URN: urn:nbn:se:kth:diva-32682DOI: 10.1021/nl901824xISI: 000271566400010Scopus ID: 2-s2.0-72849125190OAI: oai:DiVA.org:kth-32682DiVA: diva2:411465
Note
QC 20110418Available from: 2011-04-18 Created: 2011-04-18 Last updated: 2017-12-11Bibliographically approved

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