First-principles study of the interplay between grain boundaries and domain walls in ferroelectric PbTiO3

• Marton, Pavel

• Shimada, Takahiro

• Kitamura, Takayuki

• Elsaesser, Christian

Bibliographic Information

Other Title

• First-principles study of the interplay between grain boundaries and domain walls in ferroelectric PbTiO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow /><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Abstract

Structures and energies of stoichiometric Σ3(111)[1¯10], Σ3(112)[1¯10], Σ5(201)[010], and Σ5(301)[010] symmetrical tilt grain boundaries are determined in the tetragonal ferroelectric PbTiO3 using a combination of first-principles electronic-structure calculations and atomistic shell-model-potential simulations. The focus is on grain boundaries, which are ferroelectric domain walls at the same time. A main result is that it is energetically preferential for a 180°domain wall to reside in the region of a Σ5 grain boundary. This is interpreted as a more general mechanism for domain-wall pinning in polycrystalline ferroelectric materials.

Journal

• PHYSICAL REVIEW B

  PHYSICAL REVIEW B 83 (6), 064110-, 2011-02

  American Physical Society

Keywords

• Condensed Matter Physics
• Electronic, Optical and Magnetic Materials

Details

• CRID: 1050564285695878528
• NII Article ID: 120006528327
• NII Book ID: AA11187113
• ISSN: 10980121
• ISSN: 1550235X
• DOI: 10.1103/physrevb.83.064110
• HANDLE: 2433/161775
• Web Site: http://link.aps.org/article/10.1103/PhysRevB.83.064110
• Web Site: http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.83.064110/fulltext
• Text Lang: en
• Article Type: journal article
• Data Source:
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  • CiNii Articles
  • KAKEN