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]

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

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 >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Administrative institution(s) :

Université de Lille
CNRS
INRAE
ENSCL

Collections :

• Unité Matériaux et Transformations (UMET) - UMR 8207

Research team(s) :

Plasticité

Submission date :

2022-09-22T09:39:59Z
2022-09-23T07:50:37Z