The 180⁰ ferroelectric domain walls (FDWs) have long been regarded as purely Ising type in ferroelectrics, but recent theoretical works suggested that they can also have Néel- and/or Bloch-like rotations. Using a combination of first-principles calculations with phase-field simulations, we studied the 180⁰ FDWs on different crystallographic planes in prototypical ferroelectric perovskite BaTiO3. The polarization profiles of 180 FDWs on (100) and (410) planes revealed that the (100)- and (410)-FDWs both exhibit Néel-like character besides their intrinsic Ising character, while the (410)-FDW also simultaneously shows a Bloch-like oblique of ~6 nm, as a consequence of the deviation of polarization gradient from the high symmetry direction. Due to the existence of the Néel-like component of polarization, 180⁰ FDWs in BaTiO3 exhibit a multilayer charge redistribution and thus may strongly trap charged defects.


Materials Science and Engineering


This work was supported by the NSF through Grants DMR-0820404, DMR-1006541, and DMR-1210588 and in part by the China Scholarship Council.

Keywords and Phrases

Ferroelectric materials; Ferroelectricity; Ferroelectric tunnel

International Standard Serial Number (ISSN)

1098-0121; 1550-235X

Document Type

Article - Journal

Document Version

Final Version

File Type





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