Structure and energetics of 180° domain walls in PbTiO3 by density functional theory

Rakesh K. Behera, Chan Woo Lee, Donghwa Lee, Anna N. Morozovska, Susan B. Sinnott, Aravind Asthagiri, Venkatraman Gopalan, Simon R. Phillpot

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Density functional theory at the level of the local density approximation with the projector augmented wave method is used to determine the structure of 180° domain walls in tetragonal ferroelectric PbTiO3. In agreement with previous studies, it is found that PbO-centered {100} walls have lower energies than TiO2-centered {100} walls, leading to a Peierls potential barrier for wall motion along 〈010〉 of ∼ 36mJm -2. In addition to the Ising-like polarization along the tetragonal axis, it is found that near the domain wall, there is a small polarization in the wall-normal direction away from the domain wall. These Néel-like contributions to the domain wall are analyzed in terms of the Landau-Ginzburg-Devonshire phenomenological theory for ferroelectrics. Similar characteristics are found for {110} domain walls, where OO-centered walls are energetically more favorable than the PbTiO-centered walls.

Original languageEnglish (US)
Article number175902
JournalJournal of Physics Condensed Matter
Issue number17
StatePublished - May 4 2011

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics


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