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Competing phases and domain structures of ferroelectric perovskites: The benefit of epitaxial (110) growth

Lan-Tien Hsu1,*, Takeshi Nishimatsu2, and Anna Grünebohm1,†

  • 1Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), Center for Interface-Dominated High Performance Materials (ZGH), and Faculty for Physics and Astronomy, Ruhr-University Bochum, Universitätsstr. 150, Bochum 44801, Germany
  • 2Institute for Materials Research (IMR), Tohoku University, Sendai 980-8577, Japan

  • *Contact author: lan-tien.hsu@ruhr-uni-bochum.de
  • †Contact author: anna.gruenebohm@ruhr-uni-bochum.de

Phys. Rev. Materials 10, 064405 – Published 8 June, 2026

DOI: https://doi.org/10.1103/frmq-yh7m

Abstract

Strain and domain engineering offer powerful routes to control phase and domain stability in ferroelectric thin films. While most studies have focused on (100)-oriented growth, the impact of lower-symmetry orientations remains underexplored. We address this knowledge gap with first-principles-based molecular dynamics simulations for the example of prototypical ferroelectric perovskites under (110) strain. Epitaxial (110) strains may indeed outperform the widely studied (100) orientation, as even modest strain values stabilize a diverse set of metastable nanoscale states with potential high functional tunability. In this regime, the films exhibit multidomain configurations with domain wall normals oriented along the clamped in-plane or the relaxed out-of-plane directions and heterophases in BaTiO3 and KNbO3. Besides, complex superdomain patterns and antiferroelectriclike domains are observed in PbTiO3. These metastable nanoscale configurations may allow for large reversible responses.

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