Phase-field modeling and electronic structural analysis of flexoelectric effect at 180° domain walls in ferroelectric PbTiO3

The 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° domain walls in tetragonal ferroelectric PbTiO3 and found that the source of Néel components is the gradient of the square of spontaneous polarization. Electronic structural analysis reveals that there is a redistribution of electronic charge density and potential around domain walls, which produces the electric field and Néel components. This work thus sheds light on the electronic mechanism of the flexoelectric effect around 180° domain walls in tetragonal ferroelectrics.