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Bloch-type Domain Walls in Rhombohedral BaTiO3 | Maryam Taherinejad
; David Vanderbilt
; Pavel Marton
; Vilma Stepkova
; Jiri Hlinka
; | Date: |
21 Aug 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-degree, 109-degree, and 180-degree 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-degree FDW and the Bloch nature of the 180-degree FDW,
and predict both Ising-type and Bloch-type FDWs are possible for the 109-degree
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. | Source: | arXiv, 1208.4144 | Services: | Forum | Review | PDF | Favorites |
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