Structural and energetic properties of domains in PbTiO 3/ SrTiO 3 superlattices from first principles

Pablo Aguado-Puente*, Javier Junquera

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

49 Citations (Scopus)


We report first-principles calculations, within the density functional theory, on the structural and energetic properties of 180 - stripe domains in (PbTiO 3) n/(SrTiO 3) n superlattices. For the explored periodicities (n=3 and 6), we find that the polydomain structures compete in energy with the monodomain phases. Our results suggest the progressive transition, as a function of n, from a strong to a weak electrostatic coupling regime between the SrTiO 3 and PbTiO 3 layers. Structurally, they display continuous rotation of polarization connecting 180 domains. A large offset between [100] atomic rows across the domain wall and huge strain gradients are observed. The domain wall energy is very isotropic, depending very weakly on the stripe orientation.

Original languageEnglish
Article number184105
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number18
Publication statusPublished - 16 May 2012
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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