ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


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)

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.

Cite as: https://arxiv.org/abs/2206.12603
DOI: https://doi.org/10.1103/PhysRevB.106.094104
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