Ferroelectric Domain Dynamics

Piezoelectric properties of perovskite materials are due to both intrinsic and extrinsic effects. While the intrinsic effects are well-described by ab initio calculations on relatively small supercells, very large system sizes are necessary to describe the effect of domain boundaries, defects and atomic ordering on the piezoelectric and dielectric properties of the material. For elucidating the changes in material behavior with temperature, large system sizes and long simulation times are necessary. Ab initio calculations for such large systems and long simulation times are not tractable, and classical potentials are required. To preserve the accuracy of ab initio calculations, classical potentials can be parameterized to reproduce ab initio data. Several such “second-principles approaches” have been successfully used to study a wide range of ferroelectric perovskites. In our group, we developed a model potential based on the principles of bond-valence and bond-valence vector conservations for PbTiO3, BiFeO3 and PbMg1/3Nb2/3O3-PbTiO3, which then allows the quantitative, atomistic, multi-scale study of polarization switching, electric-field-driven domain wall motion and origin of relaxor behavior.

Related Publications

  • S. Liu, I. Grinberg, and A. M. Rappe, “Development of a bond-valence based interatomic potential for BiFeO3 for accurate molecular dynamics simulations”, J. Phys. Cond. Matt. 25, 102202 (1-6) (2013).
  • T. Qi, Y.-H. Shin, K.-L. Yeh, K. A. Nelson, and A. M. Rappe,
    “Collective Coherent Control: Synchronization of Polarization in
    Ferroelectric PbTiO3 by Shaped THz Fields”, Phys. Rev. Lett.
    102, 247603 (1-4) (2009).
  • Y.-H. Shin, I. Grinberg, I.-W. Chen, and A. M. Rappe,
    “Nucleation and growth mechanism of ferroelectric domain-wall motion”,
    Nature 449, 881-6 (2007).
    Supplementary material
  • Y.-H. Shin, V. R. Cooper, I. Grinberg, and A. M. Rappe,
    “Development of a bond-valence molecular-dynamics model for complex
    oxides”, Phys. Rev. B 71, 054104 (1-4) (2005).