6533b82dfe1ef96bd12908b7
RESEARCH PRODUCT
Atomistic simulation of the [001]surface structure in BaTiO3
Eugene A. KotominSimon DorfmanEugene HeifetsDavid Fukssubject
Materials scienceCondensed matter physicsComputational chemistryMaterials ChemistryMetals and AlloysSurface structureSurfaces and InterfacesDielectricPolarization (waves)Surfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsIondescription
Abstract We simulate the effect of the surface relaxation on the polarization of the layers of paraelectric phase in the vicinity of the [001] surface in BaTiO 3 in the framework of the shell-model potentials. We observe large polarization of ions in the first two layers of the surface. Our simulations confirm the possibility of existence of Ti- and Ba-containing top layers in [001] BaTiO 3 surfaces.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1997-03-01 | Thin Solid Films |