Atomistic screening mechanism of ferroelectric surfaces An in situ study of the polar phase in ultrathin BaTiO3 films exposed to H 2O
Résumé
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.
Mots clés
Atomistic process
Density functional theory calculations
Ferroelectric phase
Ferroelectric surfaces
First-principles theory
In-situ experiments
In-Situ Study
Polar phase
Polarization direction
Screening mechanism
Surface oxygen vacancies
Ultra-thin
Water molecule
Crystallography
Density functional theory
Ferroelectricity
Oxygen
Oxygen vacancies
Polarization
Surface structure
Water vapor
Phase stability