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First-Principles Study of 180⁰ Domain Walls in BaTiO₃: Mixed Bloch-Néel-Ising Character
Physical Review B - Condensed Matter and Materials Physics
  • Menglei Li
  • Yijia Gu, Missouri University of Science and Technology
  • Yi Wang
  • Long-Qing Chen
  • Wenhui Duan
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.

Department(s)
Materials Science and Engineering
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.
Keywords and Phrases
  • Ferroelectric materials,
  • Ferroelectricity,
  • Ferroelectric tunnel
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
8-1-2014
Publication Date
01 Aug 2014
Citation Information
Menglei Li, Yijia Gu, Yi Wang, Long-Qing Chen, 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 Iss. 5 (2014) ISSN: 1098-0121; 1550-235X
Available at: http://works.bepress.com/yijia-gu/51/