Atomistic screening mechanism of ferroelectric surfaces An in situ study of the polar phase in ultrathin BaTiO3 films exposed to H 2O

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 dem...

Full description

Saved in:
Bibliographic Details
Published in:Nano letters 2009-12, Vol.9 (11), p.3720-3725
Main Authors: Shin, J., Nascimento, V.B., Geneste, G., Rundgren, J., Plummer, E.W., Dkhil, B., Kalinin, S.V., Baddorf, A.P.
Format: Article
Language:English
Subjects:
Engineering Sciences
Materials
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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. © 2009 American Chemical Society.
ISSN:1530-6984
1530-6992
DOI:10.1021/nl901824x