Abstract
We impose uniform electric fields both parallel and normal to180° ferroelectricdomain walls in PbTiO3 and obtain the equilibrium structures using the method of anharmonic lattice statics. Inaddition to Ti-centered and Pb-centered perfect domain walls, we also considerTi-centered domain walls with oxygen vacancies. We observe that an electricfield can increase the thickness of the domain wall considerably. We also observethat increasing the magnitude of the electric field we reach a critical electric fieldEc; forE > Ec there is no local equilibrium configuration. Therefore,Ec can be considered as an estimate of the threshold fieldEh for domain wall motion. Our numerical results show that oxygen vacancies decrease the value ofEc. As the defective domain walls are thicker than perfect walls, this result is in agreementwith the recent experimental observations and continuum calculations that show thickerdomain walls have lower threshold fields.
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