%0 Journal Article %1 wu:2006:theory %A Wu, Xifan %A Vanderbilt, David %D 2006 %I American Physical Society %J Phys. Rev. B %K DFT PbTiO3 charged_domain_walls domain_walls theory %N 2 %P 020103 %R 10.1103/PhysRevB.73.020103 %T Theory of hypothetical ferroelectric superlattices incorporating head-to-head and tail-to-tail 180ıfmmode^\circ\else°\fi domain walls %U https://link.aps.org/doi/10.1103/PhysRevB.73.020103 %V 73 %X While electrical compatibility constraints normally prevent head-to-head 共HH兲 and tail-to-tail 共TT兲 domain walls from forming in ferroelectric materials, we propose that such domain walls could be stabilized by intentional growth of atomic layers in which the cations are substituted from a neighboring column of the periodic table. In particular, we carry out predictive first-principles calculations of superlattices in which Sc, Nb, or other substitutional layers are inserted periodically into PbTiO 3 . We confirm that this gives rise to a domain structure with the longitudinal component of the polarization alternating from domain to domain, and with the substitutional layers serving as HH and TT domain walls. We also find that a substantial transverse component of the polarization can also be present.

@article{wu:2006:theory, abstract = {While electrical compatibility constraints normally prevent head-to-head 共HH兲 and tail-to-tail 共TT兲 domain walls from forming in ferroelectric materials, we propose that such domain walls could be stabilized by intentional growth of atomic layers in which the cations are substituted from a neighboring column of the periodic table. In particular, we carry out predictive first-principles calculations of superlattices in which Sc, Nb, or other substitutional layers are inserted periodically into PbTiO 3 . We confirm that this gives rise to a domain structure with the longitudinal component of the polarization alternating from domain to domain, and with the substitutional layers serving as HH and TT domain walls. We also find that a substantial transverse component of the polarization can also be present.}, added-at = {2021-03-03T08:20:52.000+0100}, author = {Wu, Xifan and Vanderbilt, David}, biburl = {https://www.bibsonomy.org/bibtex/21c14778f2ff5738c58bd2587a4715e90/skoerbel}, doi = {10.1103/PhysRevB.73.020103}, interhash = {b51d1aa30c90d67d9853537657330033}, intrahash = {1c14778f2ff5738c58bd2587a4715e90}, journal = {Phys. Rev. B}, keywords = {DFT PbTiO3 charged_domain_walls domain_walls theory}, month = jan, number = 2, numpages = {4}, pages = 020103, publisher = {American Physical Society}, timestamp = {2021-03-03T08:20:52.000+0100}, title = {Theory of hypothetical ferroelectric superlattices incorporating head-to-head and tail-to-tail 180\ifmmode^\circ\else\textdegree\fi{} domain walls}, url = {https://link.aps.org/doi/10.1103/PhysRevB.73.020103}, volume = 73, year = 2006 }