Pinning of domain walls by strontium layer ...
Document type :
Article dans une revue scientifique: Article original
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Title :
Pinning of domain walls by strontium layer in the BaTiO3 perovskite: An atomic-scale study
Author(s) :
Dimou, Aris [Auteur]
Interdisciplinary Centre for Advanced Materials Simulation [ICAMS]
Hirel, Pierre [Auteur]
Unité Matériaux et Transformations (UMET) - UMR 8207
Grünebohm, Anna [Auteur]
Interdisciplinary Centre for Advanced Materials Simulation [ICAMS]
Interdisciplinary Centre for Advanced Materials Simulation [ICAMS]
Hirel, Pierre [Auteur]
Unité Matériaux et Transformations (UMET) - UMR 8207
Grünebohm, Anna [Auteur]
Interdisciplinary Centre for Advanced Materials Simulation [ICAMS]
Journal title :
Physical Review B
Abbreviated title :
Phys. Rev. B
Volume number :
106
Pages :
094104
Publisher :
American Physical Society (APS)
Publication date :
2022-09-21
ISSN :
2469-9950
HAL domain(s) :
Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]
Planète et Univers [physics]/Sciences de la Terre
Planète et Univers [physics]/Sciences de la Terre
English abstract : [en]
We use atomistic simulations to study the interactions between two-dimensional domain walls and Sr inclusions in the prototypical ferroelectric BaTiO3. Based on nudged elastic band calculations we predict that the energy ...
Show more >We use atomistic simulations to study the interactions between two-dimensional domain walls and Sr inclusions in the prototypical ferroelectric BaTiO3. Based on nudged elastic band calculations we predict that the energy barrier for domain-wall movement increases in the vicinity of small planar Sr inclusions which may act as pinning centers. We link this observation to the local increase in polarization by larger oxygen off-centering and validate our predictions by molecular dynamics simulations of field-driven domain walls at finite temperatures.Show less >
Show more >We use atomistic simulations to study the interactions between two-dimensional domain walls and Sr inclusions in the prototypical ferroelectric BaTiO3. Based on nudged elastic band calculations we predict that the energy barrier for domain-wall movement increases in the vicinity of small planar Sr inclusions which may act as pinning centers. We link this observation to the local increase in polarization by larger oxygen off-centering and validate our predictions by molecular dynamics simulations of field-driven domain walls at finite temperatures.Show less >
Language :
Anglais
Peer reviewed article :
Oui
Audience :
Internationale
Popular science :
Non
Administrative institution(s) :
Université de Lille
CNRS
INRAE
ENSCL
CNRS
INRAE
ENSCL
Collections :
Research team(s) :
Plasticité
Submission date :
2022-09-22T09:39:59Z
2022-09-23T07:50:37Z
2022-09-23T07:50:37Z
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