%0 Journal Article %1 he2003first %A He, Lixin %A Vanderbilt, David %D 2003 %I APS %J Physical Review B %K PbTiO3 domain_walls ferroelectric_photovoltaics oxygen_vacancies theory %N 13 %P 134103 %T First-principles study of oxygen-vacancy pinning of domain walls in PbTiO3 %V 68 %X We have investigated the interaction of oxygen vacancies and 180° 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.

@article{he2003first, abstract = {We have investigated the interaction of oxygen vacancies and 180° 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.}, added-at = {2018-08-21T00:00:30.000+0200}, author = {He, Lixin and Vanderbilt, David}, biburl = {https://www.bibsonomy.org/bibtex/299a40653cabbd33b79aebb561a19f45f/skoerbel}, interhash = {f3ae5ab61e1385182c6f9d5b913aae08}, intrahash = {99a40653cabbd33b79aebb561a19f45f}, journal = {Physical Review B}, keywords = {PbTiO3 domain_walls ferroelectric_photovoltaics oxygen_vacancies theory}, number = 13, pages = 134103, publisher = {APS}, timestamp = {2018-08-21T00:00:30.000+0200}, title = {First-principles study of oxygen-vacancy pinning of domain walls in PbTiO3}, volume = 68, year = 2003 }