Atomic Structure of Steps on 180^o Ferroelectric Domain Walls in PbTiO3

Using the method of anharmonic lattice statics, we calculate the equilibrium structure of steps on 180^o ferroelectric domain
walls (DW) in PbTiO3. We consider three different types of steps: i) Ti-Ti step that joins a Ti-centered DW to a Ti-centered DW, (ii) Pb-Pb step that joins a Pb-centered DW to a Pb-centered DW, and (iii) Pb-Ti step that joins a Pb-centered DW to a Ti-centered DW. We show that atomic distortions due to these steps broaden a DW but are localized, i.e., they are confined to regions with dimensions of a few lattice spacings. We see that a step locally thickens the domain wall; the defective domain wall is two to three times thicker than the perfect domain wall depending on the step type. We also observe that steps distort the polarization distribution in a mixed Bloch-Neel like way; polarization rotates out of the domain wall plane near the steps. Our calculations show that Pb-Pb steps have the lowest static energy.