Phase-field modeling and electronic structural analysis of flexoelectric effect at 180{\deg} domain walls in ferroelectric PbTiO3

TL;DR

This study combines phase-field simulations and first-principles calculations to elucidate the electronic mechanism behind the flexoelectric effect at 180° domain walls in ferroelectric PbTiO3, revealing charge redistribution and polarization gradients as key factors.

Contribution

It introduces a combined computational approach to analyze the electronic origin of flexoelectric effects at ferroelectric domain walls, advancing understanding of nanoscale electromechanical phenomena.

Findings

Gradient of polarization squared drives Néeel components.

Charge redistribution occurs around domain walls.

Electronic potential contributes to flexoelectric polarization.

Abstract

Flexoelectric effect is the coupling between strain, polarization and their gradients, which are prominent at the nanoscale. Although this effect is important to understand nanostructures, such as domain walls in ferroelectrics, its electronic mechanism is not clear. In this work, we combined phase-field simulations and first-principles calculations to study the 180{\deg} domain walls in tetragonal ferroelectric PbTiO3, and found that the ultimate source of N\'eel components is the gradient of the square of spontaneous polarizations. Electronic structural analysis reveals that there is a redistribution of electronic charge density and potential around domain walls, which produces the electric field and N\'eel components. This work thus sheds light on the electronic mechanism of the flexoelectric effect around 180{\deg} domain walls in tetragonal ferroelectrics.