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RESEARCH PRODUCT
Comparative study of polar perovskite surfaces
Eugene HeifetsSimon DorfmanAlex GordonJoachim MaierEugene A. KotominEugene A. KotominDavid Fukssubject
Materials scienceMineralogySurfaces and InterfacesDielectricSurface finishCondensed Matter PhysicsMolecular physicsSurface energySurfaces Coatings and FilmsDipolechemistry.chemical_compoundchemistryMaterials ChemistryStrontium titanateSurface reconstructionPerovskite (structure)Surface statesdescription
A novel model of the ‘‘zig–zag’’ (1 1 0) polar surface termination of ABO3 perovskites is suggested and analyzed. Classical shell model calculations for BaTiO3, SrTiO3 and LaMnO3 show that such the (1 · 2) (1 1 0) surface reconstruction has the lowest energy, comparable to that for the (1 0 0) surfaces. The calculated surface energy reaches the saturation only when 6–8 atomic near-surface planes are allowed to relax. Surface relaxation leads to the formation of considerable dipole moment perpendicular to the surface. The predicted surface polarization of thin perovskite films, even in the cubic phase, could affect their dielectric properties. � 2004 Elsevier B.V. All rights reserved.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2004-09-01 | Surface Science |