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

^*Corresponding author for this work

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

University of Latvia
Technion-Israel Institute of Technology
Ben-Gurion University of the Negev

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

31 Citations (Scopus)

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
Publication status	Published - Mar 1997

Keywords

Atomistic simulation
Ferroelectrics
Surface relaxation

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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",

author = "Eugene Heifets and Simon Dorfman and David Fuks and Eugene Kotomin",

year = "1997",

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doi = "10.1016/S0040-6090(96)09348-0",

language = "English",

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journal = "Thin Solid Films",

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T1 - Atomistic simulation of the [001] surface structure in BaTiO3

AU - Heifets, Eugene

AU - Dorfman, Simon

AU - Fuks, David

AU - Kotomin, Eugene

PY - 1997/3

Y1 - 1997/3

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

AN - SCOPUS:0031094296

SN - 0040-6090

VL - 296

SP - 76

EP - 78

JO - Thin Solid Films

JF - Thin Solid Films

IS - 1-2

ER -

Atomistic simulation of the [001] surface structure in BaTiO₃

Abstract

Keywords

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