Zig-zag charged domain walls in ferroelectric PbTiO$_3$

TL;DR

This paper combines atomistic and phase-field simulations to study charged 180-degree domain walls in ferroelectric PbTiO3, revealing a zig-zag pattern influenced by charge defect distribution.

Contribution

It introduces a combined simulation approach to analyze the structure and properties of charged domain walls in ferroelectrics, highlighting the zig-zag pattern formation.

Findings

Domain walls form a zig-zag pattern.

Pattern stability varies with compensation-region width.

Theoretical predictions match experimental observations.

Abstract

We report a theoretical investigation of a charged 180$^\circ$ domain wall in ferroelectric PbTiO$_3$, compensated by randomly distributed immobile charge defects. For this we utilize atomistic shell-model simulations and continuous phase-field simulations in the framework of the Ginzburg-Landau-Devonshire model. We predict that domain walls form a zig-zag pattern and we discuss its properties in a broad interval of compensation-region widths, ranging from a couple to over a hundred nanometers.