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Electron polaron at neutral 180∘ domain wall in PbTiO3: Stability, trapping energies, and transverse polarization

Mohammad Amirabbasi*, Jochen Rohrer, and Karsten Albe†

  • *Contact author: amirabbasi@mm.tu-darmstadt.de
  • †Contact author: albe@mm.tu-darmstadt.de
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Phys. Rev. Materials 10, 104409 – Published 13 October, 2026

DOI: https://doi.org/10.1103/fpsj-5g81

Abstract

We use density functional theory with a Hubbard correction to investigate Ti-centered electron polarons at neutral PbO-centered 180∘ domain walls in tetragonal PbTiO3. The Hubbard parameter for Ti 3d states is determined using the finite-size-corrected polaronic energy-level alignment procedure, yielding stable electron-polaron formation in bulk PbTiO3 with a trapping energy of −0.06eV. In the domain-wall supercell, the excess electron localizes on a Ti site and forms a Ti3+ center with an occupied in-gap dxy state. Comparison of bulk-like and near-wall Ti sites shows that their trapping energies differ by only about 0.01 eV, indicating that this neutral domain wall does not provide a significant thermodynamic driving force for electron-polaron segregation. While the Ising-like reversal of the out-of-plane polarization is preserved, the localized electron induces a finite transverse polarization component normal to the wall, enhancing a local Néel-like distortion that is strongest when the polaron is located at the wall. These results show that neutral 180∘ domain walls in PbTiO3 do not substantially alter the stability of Ti-centered electron polarons, but they can couple to the polaron-induced lattice distortion through a localized transverse polarization response.

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Phys. Rev. Materials 10, 104409– Published 13 October, 2026
  • Received 27 May 2026
  • Accepted 25 September 2026
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