Universal intrinsic origin for ferroelectric domain wall motion

ORAL

Abstract

The existence of domain walls in ferroelectric materials can have a profound influence on the properties of ferroelectrics [1]. We explored the dynamics of the 90$^\circ$ domain walls in PbTiO$_3$ with molecular dynamics simulations~[2] under a wide range of temperatures and electric fields. We found an intrinsic ``creep-depinning'' transition for the temperature- and field-dependence of the wall velocity, resulted from the nucleation-and-growth mechanism. By mapping non-180$^\circ$ domain walls to a 180$^\circ$ domain wall, we proposed an analytical model that is able to quantify the dynamics of all types of domain walls in various ferroelectrics, enabling rapid estimation of finite-temperature coercive fields with first-principles inputs. This work offers a unified picture for domain wall motion and an efficient framework for computational optimization of ferroelectrics. \\[4pt] [1] Seidel, J., J. Phys. Chem. Lett. {\bf3}, 2905 (2012). \\[0pt] [2] S. Liu, I. Grinberg, H. Takenaka, and A. M. Rappe, Phys. Rev. B {\bf 88}, 104102 (2013).

Authors

  • Shi Liu

    University of Pennsylvania, The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania

  • Ilya Grinberg

    The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania

  • Andrew Rappe

    University of Pennsylvania, Univ of Pennsylvania, The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104-6323, USA