Molecular dynamics simulation of 90° ferroelectric domains in PbTiO3

Takeshi Nishimatsu, Kenta Aoyagi, Takanori Kiguchi, Toyohiko J. Konno, Yoshiyuki Kawazoe, Hiroshi Funakubo, Anil Kumar, Umesh V. Waghmare

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)


Using molecular dynamics (MD) simulations based on first-principles effective Hamiltonian of bulk PbTiO3, we corroborate the occurrence of 90° ferroelectric domain structures showing that they arise as metastable states only in cooling simulations (as the temperature is lowered) and establish characteristic stability of 90° domain structure in PbTiO 3. In contrast, such domains do not manifest in similar simulations of bulk BaTiO3. Through a detailed analysis and comparison between PbTiO3 and BaTiO3, we find that the 90° domain structures are energetically favorable only in the former, and the origin of their stability lies in the polarization-strain coupling. Our analysis suggests that a possible origin of observed 90° domain structure in BaTiO3 has to be extrinsic, such as special boundary condition and/or defect-related inhomogeneities. We present transmission electron microscopy (TEM) images of 90° domain structure in PbTiO3, and compare the observed thickness of domain wall and size of domains with predictions of our simulations.

Original languageEnglish
Article number124702
Journaljournal of the physical society of japan
Issue number12
Publication statusPublished - 2012 Dec


  • FFT
  • Ferroelectrics
  • First-principles effective Hamiltonian
  • Phase transition

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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