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

Junsoo Shin, Von Braun Nascimento, Grégory Geneste, John Rundgren, E. Ward Plummer, Brahim Dkhil, Sergei V. Kalinin, Arthur P. Baddorf

Research output: Contribution to journalArticlepeer-review

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Abstract

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.

Original languageEnglish
Pages (from-to)3720-3725
Number of pages6
JournalNano Letters
Volume9
Issue number11
DOIs
StatePublished - Dec 11 2009

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