{
  "abstract": "Polaron formation, also known as self-trapping, is a process akin to nonradiative carrier capture at point defects or impurities. In this work, we develop the formalism to determine how long it takes to form a small hole or electron polaron from first principles. We employ an accurate, fully first-principles approach based on a Koopmans compliant hybrid functional. The self-trapping rate is the product of two components: the nonradiative capture coefficient, which we evaluate using a one-dimensional approximation, and the maximum density of polaron sites, whose physics we elucidate based on finite-size interactions present in supercells. We apply our methodology to several technologically relevant materials known to host hole polarons, Ga$_2$O$_3$, Al$_2$O$_3$, BeO, KBr, MgO, NaCl, SiO$_2$, SnO$_2$, TiO$_2$, and ZnO, and to an electron polaron in rutile TiO$_2$. We also study an emerging semiconductor, rutile GeO$_2$, where we find that polaron formation could hamper $p$-type conductivity. The calculated self-trapping lifetimes span 7 orders of magnitude, from $10^{-1}$ to $10^6$~ps, in agreement with experiments where available, and providing detailed insight into the dynamics of carrier localization and relaxation in solids.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.03336",
  "author_total": 4,
  "authors": [
    {
      "name": "Mark E. Turiansky"
    },
    {
      "name": "Joel B. Varley"
    },
    {
      "name": "Audrius Alkauskas"
    },
    {
      "name": "Chris G. Van de Walle"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/4m1bv2ex17j8g.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.03336",
  "fulltext_url": null,
  "id": "4m1bv2ex17j8g",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.03336",
  "language": null,
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7208728124",
  "pdf_url": "https://arxiv.org/pdf/2609.03336",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-03",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/4m1bv2ex17j8g.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:18:31Z",
      "native_id": "2609.03336",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.03336"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Polaron Self-Trapping Rates from First Principles",
  "title_text": "Polaron Self-Trapping Rates from First Principles",
  "type": "preprint",
  "updated_at": "2026-10-30T12:18:31Z",
  "url": "https://research.draconitic.com/paper/4m1bv2ex17j8g",
  "venue": "arXiv",
  "versions": []
}