Atomistic simulation of the [001] surface structure in BaTiO3

Eugene Heifets; Simon Dorfman; David Fuks; Eugene Kotomin

doi:10.1016/S0040-6090(96)09348-0

Atomistic simulation of the [001] surface structure in BaTiO₃

Eugene Heifets
, Simon Dorfman
, David Fuks
, Eugene Kotomin

Department of Materials Engineering

Research output: Contribution to journal › Article › peer-review

31 Scopus citations

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 BaTiO₃ 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] BaTiO₃ surfaces.

Original language	English
Pages (from-to)	76-78
Number of pages	3
Journal	Thin Solid Films
Volume	296
Issue number	1-2
DOIs	https://doi.org/10.1016/S0040-6090(96)09348-0
State	Published - 1 Jan 1997

Keywords

Atomistic simulation
Ferroelectrics
Surface relaxation

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Surfaces and Interfaces
Surfaces, Coatings and Films
Metals and Alloys
Materials Chemistry

Access to Document

10.1016/S0040-6090(96)09348-0

Cite this

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title = "Atomistic simulation of the [001] surface structure in BaTiO3",

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 BaTiO3 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] BaTiO3 surfaces.",

keywords = "Atomistic simulation, Ferroelectrics, Surface relaxation",

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AU - Heifets, Eugene

AU - Dorfman, Simon

AU - Fuks, David

AU - Kotomin, Eugene

PY - 1997/1/1

Y1 - 1997/1/1

N2 - 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 BaTiO3 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] BaTiO3 surfaces.

AB - 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 BaTiO3 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] BaTiO3 surfaces.

KW - Atomistic simulation

KW - Ferroelectrics

KW - Surface relaxation

UR - https://www.scopus.com/pages/publications/0031094296

U2 - 10.1016/S0040-6090(96)09348-0

DO - 10.1016/S0040-6090(96)09348-0

M3 - Article

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SN - 0040-6090

VL - 296

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EP - 78

JO - Thin Solid Films

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