Effect of external normal and parallel electric fields on 1800 ferroelectric domain walls in PbTiO3

We impose uniform electric fields both parallel and normal to 1800 ferroelectric domain walls in PbTiO3 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 an electric field can increase the thickness of the domain wall considerably. We also observe that increasing the magnitude of the electric field we reach a critical electric field Ec; for E > Ec there is no local equilibrium configuration. Therefore, Ec can be considered as an estimate of the threshold field Eh for domain wall motion. Our numerical results show that oxygen vacancies decrease the value of Ec. 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.