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Bloch-type domain walls in rhombohedral BaTiO3

Maryam Taherinejad, David Vanderbilt, Pavel Marton, Vilgelmina Stepkova, and Jiri Hlinka
Phys. Rev. B 86, 155138 – Published 22 October 2012

Abstract

Ferroelectric domain walls (FDWs) are usually considered to be of Ising type, but there have been suggestions in recent years that Bloch-type FDWs are also possible in some cases, e.g., in the rhombohedral phase of BaTiO3. The mechanically compatible and electrically neutral FDWs in rhombohedral BaTiO3 are of 71, 109, and 180 type. We have investigated these FDWs based both on first-principles calculations and on a Ginzburg-Landau-Devonshire (GLD) model [P. Marton, I. Rychetsky, and J. Hlinka, Phys. Rev. B 81, 144125 (2010)]. The results from both approaches confirm the Ising nature of the 71 FDW and the Bloch nature of the 180 FDW, and predict both Ising-type and Bloch-type FDWs are possible for the 109 case. Considering the relatively small rhombohedral strain in BaTiO3, the competition between the energies of Bloch and Ising FDWs can be discussed in terms of a picture in which a Bloch wall is regarded as being composed of a pair of smaller-angle Ising ones. A reduction by 40% in the parameters describing the gradient term in the GLD model brings it into better agreement with the first-principles results for detailed properties such as the energies and widths of the FDWs.

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  • Received 20 August 2012

DOI:https://doi.org/10.1103/PhysRevB.86.155138

©2012 American Physical Society

Authors & Affiliations

Maryam Taherinejad* and David Vanderbilt

  • Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-0849, USA

Pavel Marton, Vilgelmina Stepkova, and Jiri Hlinka

  • Institute of Physics, Academy of Sciences of the Czech Republic, Na Slovance 2, 18221 Praha 8, Czech Republic

  • *mtaheri@physics.rutgers.edu

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Issue

Vol. 86, Iss. 15 — 15 October 2012

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