  We have investigated the interaction of oxygen vacancies and 180-degree
domain walls in tetragonal PbTiO3 using density-functional theory. Our
calculations indicate that the vacancies do have a lower formation energy in
the domain wall than in the bulk, thereby confirming the tendency of these
defects to migrate to, and pin, the domain walls. The pinning energies are
reported for each of the three possible orientations of the original Ti-O-Ti
bonds, and attempts to model the results with simple continuum models are
discussed.
