Effect of External Normal and Parallel Electric Fields on 180^o Ferroelectric Domain Walls in PbTiO_3

TL;DR

This study investigates how external electric fields influence the structure and stability of 180° ferroelectric domain walls in PbTiO_3, revealing that electric fields can significantly increase domain wall thickness and that vacancies lower the threshold field for domain wall motion.

Contribution

It provides a detailed numerical analysis of the effects of electric fields and oxygen vacancies on ferroelectric domain wall structures in PbTiO_3, including the critical field for domain wall stability.

Findings

Electric fields increase domain wall thickness.

Oxygen vacancies lower the critical electric field E^c.

Thicker domain walls have lower threshold fields.

Abstract

We impose uniform electric fields both parallel and normal to 180^o ferroelectric domain walls in PbTiO_3 and obtain the equilibrium structures using the method of anharmonic lattice statics. In addition to Ti-centered and Pb-centered perfect domain walls, we also consider Ti-centered domain walls with oxygen vacancies. We observe that electric field can increase the thickness of the domain wall considerably. We also observe that increasing the magnitude of electric field we reach a critical electric field E^c; for E > E^c there is no local equilibrium configuration. Therefore, E^c can be considered as an estimate of the threshold field E_h for domain wall motion. Our numerical results show that Oxygen vacancies decrease the value of E^c. As the defective domain walls are thicker than perfect walls, this result is in agreement with the recent experimental observations and continuum calculations that show thicker domain walls have lower threshold fields.