- Physical Review Journals
All JournalsPhysics Magazine
Access Provided by Xinjiang University

Physical Review B

Reuse & Permissions

It is not necessary to obtain permission to reuse this article or its components as it is available under the terms of the Creative Commons Attribution 4.0 International license. This license permits unrestricted use, distribution, and reproduction in any medium, provided attribution to the author(s) and the published article's title, journal citation, and DOI are maintained. Please note that some figures may have been included with permission from other third parties. It is your responsibility to obtain the proper permission from the rights holder directly for these figures.

Export citation

Export citation

Choose format for download:

Download Citation
  • Open Access
  • Access by Xinjiang University

Electromechanical properties of the 180∘ domain wall in PbTiO3

I. Rychetsky1,*, A. Klic1, and W. Schranz2

  • *Contact author: rychet@fzu.cz
PDF

Phys. Rev. B 113, 134117 – Published 27 April, 2026

DOI: https://doi.org/10.1103/qql4-52vr

Abstract

We analyze the electromechanical response of the 180∘ ferroelectric domain wall in tetragonal PbTiO3 by combining first-principles calculations with a Landau-Ginzburg-Devonshire (LGD) description. Using regular multidomain structures with varying domain-wall density, we extract polarization profiles and lattice distortions and map them onto the continuum model to determine conventional (homogeneous) and gradient (inhomogeneous) electrostriction. Conventional electrostriction yields only a small negative length change of the sample, whereas gradient electrostriction—arising from the coupling between strain and polarization gradients—produces a positive contribution nearly an order of magnitude larger and localized at the wall core. Our results demonstrate that gradient electrostriction dominates the electromechanical response of 180∘ walls in PbTiO3, supporting its inclusion in LGD models that stabilize Bloch-type domain wall structures.

View figure in article

Physics Subject Headings (PhySH)

Article Text

References (25)

  1. D. Meier, J. Seidel, M. Gregg, and R. Ramesh, Domain Walls: From Fundamental Properties to Nanotechnology Concepts (Oxford University Press, Oxford, UK, 2020).
  2. J. Íñiguez, First-Principles Studies of Structural Domain Walls, in Domain Walls: From Fundamental Properties to Nanotechnology Concepts (Oxford University Press, Oxford, UK, 2020).
  3. A. Tröster, C. Verdi, C. Dellago, I. Rychetsky, G. Kresse, and W. Schranz, Hard antiphase domain boundaries in strontium titanate unravelled using machine-learned force fields, Phys. Rev. Mater. 6, 094408 (2022).
  4. B. Völker, P. Marton, C. Elsässer, and M. Kamlah, Multiscale modeling for ferroelectric materials: A transition from the atomic level to phase-field modeling, Continuum Mech. Thermodyn. 23, 435 (2011).
  5. P. Marton, I. Rychetsky, and J. Hlinka, Domain walls of ferroelectric BaTiO3 within the Ginzburg-Landau-Devonshire phenomenological model, Phys. Rev. B 81, 144125 (2010).
  6. W. Schranz, I. Rychetsky, and J. Hlinka, Polarity of domain boundaries in nonpolar materials derived from order parameter and layer group symmetry, Phys. Rev. B 100, 184105 (2019).
  7. W. Schranz, A. Tröster, and I. Rychetsky, Contributions to polarization and polarization switching in antiphase boundaries of SrTiO3 and PbZrO3, J. Appl. Phys. 128, 194101 (2020).
  8. W. Schranz, C. Schuster, A. Tröster, and I. Rychetsky, Polarization of domain boundaries in SrTiO3 studied by layer group and order-parameter symmetry, Phys. Rev. B 102, 184101 (2020).
  9. I. Rychetsky, W. Schranz, and A. Tröster, Symmetry and polarity of antiphase boundaries in PbZrO3, Phys. Rev. B 104, 224107 (2021).
  10. W. Schranz, A. Tröster, and I. Rychetsky, Signatures of polarity in ferroelastic domain walls and antiphase boundaries of SrTiO3 and other perovskites, J. Alloys Compd. 890, 161775 (2022).
  11. V. Stepkova, P. Marton, and J. Hlinka, Stress-induced phase transition in ferroelectric domain walls of BaTiO3, J. Phys.: Condens. Matter 24, 212201 (2012).
  12. P. Marton, V. Stepkova, and J. Hlinka, Divergence of dielectric permittivity near phase transition within ferroelectric domain boundaries, Phase Transitions 86, 103 (2013).
  13. E. A. Eliseev, S. V. Kalinin, Y. Gu, M. D. Glinchuk, V. Khist, A. Borisevich, V. Gopalan, L.-Q. Chen, and A. N. Morozovska, Universal emergence of spatially modulated structures induced by flexoantiferrodistortive coupling in multiferroics, Phys. Rev. B 88, 224105 (2013).
  14. A. Schiaffino and M. Stengel, Macroscopic polarization from antiferrodistortive cycloids in ferroelastic SrTiO3, Phys. Rev. Lett. 119, 137601 (2017).
  15. A. K. Tagantsev, E. Courtens, and L. Arzel, Prediction of a low-temperature ferroelectric instability in antiphase domain boundaries of strontium titanate, Phys. Rev. B 64, 224107 (2001).
  16. B. Meyer and D. Vanderbilt, Ab initio study of ferroelectric domain walls in PbTiO3, Phys. Rev. B 65, 104111 (2002).
  17. R. K. Behera, C.-W. Lee, D. Lee, A. N. Morozovska, S. B. Sinnott, A. Asthagiri, V. Gopalan, and S. R. Phillpot, Structure and energetics of 180° domain walls in PbTiO3 by density functional theory, J. Phys.: Condens. Matter 23, 175902 (2011).
  18. J. C. Wojdeł and J. Íñiguez, Ferroelectric transitions at ferroelectric domain walls found from first principles, Phys. Rev. Lett. 112, 247603 (2014).
  19. Y.-J. Wang, J. Li, Y.-L. Zhu, and X.-L. Ma, Phase-field modeling and electronic structural analysis of flexoelectric effect at 180° domain walls in ferroelectric PbTiO3, J. Appl. Phys. 122, 224101 (2017).
  20. I. Rychetsky, W. Schranz, and A. Tröster, Landau-Ginzburg-Devonshire theory of the chiral phase transition in 180∘ domain walls of PbTiO3, Phys. Rev. B 108, 104107 (2023).
  21. J. Hlinka and E. Klotins, Application of elastostatic green function tensor technique to electrostriction in cubic, hexagonal and orthorhombic crystals, J. Phys.: Condens. Matter 15, 5755 (2003).
  22. S. Chege, L. Bastogne, F. Gómez-Ortiz, J. Sifuna, G. Amolo, P. Ghosez, and J. Junquera, Strain dependence of the Bloch domain component in 180∘ domains in bulk PbTiO3 from first principles, J. Appl. Phys. 138, 044105 (2025).
  23. G. Kresse and J. Furthmüller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Comput. Mater. Sci. 6, 15 (1996).
  24. G. Kresse and J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54, 11169 (1996).
  25. G. Kresse and D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B 59, 1758 (1999).

Outline

Information

Phys. Rev. B 113, 134117– Published 27 April, 2026
  • Received 19 December 2025
  • Revised 26 February 2026
  • Accepted 31 March 2026
Crossmark - Check for updates button
Creative Commons Logo

Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

Published by the American Physical Society

Sign In to Your Journals Account

Filter

Filter

Article Lookup

Enter a citation