Abstract
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.
Recommended Citation
M. Li et al., "First-Principles Study of 180⁰ Domain Walls in BaTiO₃: Mixed Bloch-Néel-Ising Character," Physical Review B - Condensed Matter and Materials Physics, vol. 90, no. 5, American Physical Society (APS), Aug 2014.
The definitive version is available at https://doi.org/10.1103/PhysRevB.90.054106
Department(s)
Materials Science and Engineering
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
text
Language(s)
English
Rights
© 2014 American Physical Society (APS), All rights reserved.
Publication Date
01 Aug 2014
Comments
This work was supported by the NSF through Grants DMR-0820404, DMR-1006541, and DMR-1210588 and in part by the China Scholarship Council.