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

^*Šī darba korespondējošais autors

Pašorganizēto sistēmu kinētikas laboratorija, Cietvielu fizikas institūts

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

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

31 Atsauces (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	76-78
Lapu skaits	3
Žurnāls	Thin Solid Films
Sējums	296
Izdevuma numurs	1-2
DOIs	https://doi.org/10.1016/S0040-6090(96)09348-0
Publikācijas statuss	Publicēts - marts 1997

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10.1016/S0040-6090(96)09348-0

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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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pages = "76--78",

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 -