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PreprintCC BY-NC-SA 4.0arXiv

Electron Polaron at Neutral 180∘ Domain Wall in PbTiO3: Stability, Trapping Energies, and Transverse Polarization

  • Mohammad Amirabbasi
  • Jochen Rohrer
  • Karsten Albe
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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 −0.06 eV. In the domain-wall supercell, the excess electron localizes on Ti and forms a Ti3+ center with an occupied dxy orbital in-gap 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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Cite

BibTeXRIS
BibTeX
@misc{amirabbasi2026electron,
  title = {{Electron Polaron at Neutral 180$^\circ$ Domain Wall in PbTiO$_3$: Stability, Trapping Energies, and Transverse Polarization}},
  author = {Mohammad Amirabbasi and Jochen Rohrer and Karsten Albe},
  howpublished = {arXiv},
  year = {2026},
  month = may,
  doi = {10.48550/arxiv.2605.27077},
  eprint = {2605.27077},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2605.27077},
  note = {CC BY-NC-SA 4.0},
}
RIS
TY  - UNPB
TI  - Electron Polaron at Neutral 180^∘ Domain Wall in PbTiO_3: Stability, Trapping Energies, and Transverse Polarization
AU  - Mohammad Amirabbasi
AU  - Jochen Rohrer
AU  - Karsten Albe
PY  - 2026
DA  - 2026/05/26
PB  - arXiv
DO  - 10.48550/arxiv.2605.27077
UR  - https://arxiv.org/abs/2605.27077
AB  - We use density-functional theory with a Hubbard correction to investigate Ti-centered electron polarons at neutral PbO-centered 180^∘ domain walls in tetragonal PbTiO_3. 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 PbTiO_3 with a trapping energy of −0.06 eV. In the domain-wall supercell, the excess electron localizes on Ti and forms a Ti^3+ center with an occupied d_xy orbital in-gap 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 PbTiO_3 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.
ER  -