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Polar-Displacement Mechanism for Negative Poisson’s Ratio in Ferroelectric Perovskites

Xue Ma1, Jinjing Zhang2, Lianhua He3, Shuai Yang2, Fei Li2,*, and Bin Xu1,†

  • 1Jiangsu Key Laboratory of Frontier Material Physics and Devices, Jiangsu Key Laboratory of Advanced Negative Carbon Technologies, School of Physical Science and Technology, Soochow University, Suzhou 215006, China
  • 2Electronic Materials Research Laboratory, Key Laboratory of Education Ministry, International Center for Dielectric Research, School of Electronic and Information Engineering, State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049, China
  • 3Department of High Performance Computing Technology and Application Development, Computer Network Information Center, Chinese Academy of Sciences, Beijing 100190, China

  • *Contact author: ful5@xjtu.edu.cn
  • †Contact author: binxu19@suda.edu.cn

Phys. Rev. Lett. 136, 106102 – Published 12 March, 2026

DOI: https://doi.org/10.1103/hh37-m1lt

Abstract

Negative Poisson’s ratio (NPR) is rare in crystalline solids, and its microscopic origin in oxide perovskites remains elusive. Here we use first-principles calculations to investigate the auxetic response of prototypical ferroelectrics PbTiO3 and BaTiO3 (BTO). We show that NPR is governed by local polar ionic displacements, which stabilize cation-anion bonding environment under deformation and can reverse the sign of the Poisson’s ratio. In particular, NPR in both the tetragonal and cubic phases of BTO emerges only in structures exhibiting local Ti off centering along the ⟨111⟩ directions, whereas the conventional [001]-polarized tetragonal phase and the high-symmetry cubic structure display positive Poisson’s ratios. Our results establish local polarization as the microscopic origin of NPR in ferroelectrics and highlight it as a tunable parameter for designing auxetic functionality in perovskite oxides.

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