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

Abstract

We use atomistic simulations to study the interactions between two-dimensional domain walls and Sr inclusions in the prototypical ferroelectric BaTiO${}_3$. 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.

References in corpus (9)

• Ab initio study of ferroelectric domain walls in PbTiO3
• First-principles investigation of 180-degree domain walls in BaTiO_3
• Ideal barriers to polarization reversal and domain-wall motion in strained ferroelectric thin films
• First principles based atomistic modeling of phase stability in PMN-xPT
• Rotational polarization nanotopologies in BaTiO3/SrTiO3 superlattices
• Sr-induced dipole scatter in BST: Insights from MD simulations using a transferable bond valence-based interatomic potential
• Molecular Dynamics Simulations of Chemically Disordered Ferroelectric (Ba,Sr)TiO${}_3$ with a Semi-Empirical Effective Hamiltonian
• Domain Wall Acceleration by Ultrafast Field Application: An Ab Initio-Based Molecular Dynamics Study
• Pinning of Ferroelectric Bloch Wall at a Paraelectric Layer

Cited by in corpus (4)

• Modular development of deep potential for complex solid solutions
• Control of ferroelectric domain wall dynamics by point defects: Insights from ab initio based simulations
• BaTiO${}_3$ -- SrTiO${}_3$ composites: a microscopic study on paraelectric cubic inclusions
• Ferroelectric switching at edge dislocations in BaTiO${}_3$ modelled at the atomic scale