{
  "abstract": "We use density-functional theory with a Hubbard correction to investigate Ti-centered electron polarons at neutral PbO-centered $180^\\circ$ 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 $180^\\circ$ 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.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2605.27077",
  "author_total": 3,
  "authors": [
    {
      "name": "Mohammad Amirabbasi"
    },
    {
      "name": "Jochen Rohrer"
    },
    {
      "name": "Karsten Albe"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/3s0jh52t2wyv5.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2605.27077",
  "fulltext_url": null,
  "id": "3s0jh52t2wyv5",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2605.27077",
  "language": null,
  "licence": "CC-BY-NC-SA-4.0",
  "licence_label": "CC BY-NC-SA 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by-nc-sa/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ]
  ],
  "openalex": null,
  "pdf_url": "https://arxiv.org/pdf/2605.27077",
  "pmcid": null,
  "pmid": null,
  "published": "2026-05-26",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/3s0jh52t2wyv5.ris",
  "sources": [
    {
      "first_seen": "2026-11-03T12:20:58Z",
      "native_id": "2605.27077",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2605.27077"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Electron Polaron at Neutral 180$^\\circ$ Domain Wall in PbTiO$_3$: Stability, Trapping Energies, and Transverse Polarization",
  "title_text": "Electron Polaron at Neutral 180^∘ Domain Wall in PbTiO_3: Stability, Trapping Energies, and Transverse Polarization",
  "type": "preprint",
  "updated_at": "2026-11-05T15:20:17Z",
  "url": "https://research.draconitic.com/paper/3s0jh52t2wyv5",
  "venue": "arXiv",
  "versions": [
    {
      "doi": "10.1103/fpsj-5g81",
      "pid": null,
      "relation": "published-as",
      "title": null,
      "venue": null
    }
  ]
}