Logo RUB
  • Institute
    • ICAMS
      • Mission
      • Structure
      • Members
      • Fellows
    • Departments & Research Groups
      • Atomistic Modelling and Simulation
      • Scale-Bridging Thermodynamic and Kinetic Simulation
      • Micromechanical and Macroscopic Modelling
      • Artificial Intelligence for Integrated Material Science
      • Computational Design of Functional Interfaces
      • Scale-Bridging Simulation of Functional Composites
      • Materials Informatics and Data Science
      • High-Performance Computing in Materials Science
    • Central Services
      • Coordination Office
      • IT
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information
 
ICAMS
ICAMS
MENÜ
  • RUB-STARTSEITE
  • Institute
    • ICAMS
    • Departments & Research Groups
    • Central Services
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information
Home » Research » Publications

Just another WordPress site - Ruhr-Universität Bochum

Pinning of domain walls by strontium layer in BaTiO3 perovskite: an atomic-scale study

A. Dimou, P. Hirel, A. Grünebohm

Physical Review B, 106, 094104, (2022)

DOI: https://doi.org/10.1103/PhysRevB.106.094104

Download: BibTEX

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.

back
{"type":"article", "name":"a.dimou20229", "author":"A. Dimou and P. Hirel and A. Grünebohm", "title":"Pinning of domain walls by strontium layer in BaTiO$_3$ perovskite: an atomicscale study", "journal":"Physical Review B", "volume":"106", "OPTnumber":"", "OPTmonth":"9", "year":"2022", "OPTpages":"094104", "OPTnote":"", "OPTkey":"", "DOI":"https://doi.org/10.1103/PhysRevB.106.094104"}
Logo RUB
  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Ruhr-Universität Bochum
Universitätsstraße 150
44801 Bochum

  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Seitenanfang Kontrast N