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 BaTiO. The mechanically compatible and electrically neutral FDWs in rhombohedral BaTiO 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 BaTiO, 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.
3 More- Received 20 August 2012
DOI:https://doi.org/10.1103/PhysRevB.86.155138
©2012 American Physical Society