{
  "abstract": "The high-pressure structural evolution of elemental tellurium in the 30–400 GPa range has been systematically investigated using the USPEX evolutionary algorithm combined with first-principles density functional theory calculations. The constructed enthalpy–pressure diagram reveals a previously unresolved phase transition sequence Im-3m → I4/mmm (P63/mmc) → Fm-3m that reconciles long-standing discrepancies in the literature. The body-centered cubic Im-3m allotrope was identified as the thermodynamically stable ground state from 30 to 290 GPa. Above 290 GPa, it becomes energetically unfavorable, yielding to two competitive lower-symmetry structures: I4/mmm (stable) and P63/mmc (low-energy metastable). A distinct crossover occurs at 330 GPa, stabilizing the dense face-centered cubic Fm-3m allotrope. The results provide a definitive structural framework for understanding the pressure-dependent properties of tellurium, and a fertile ground for exploring the intricate interplay between crystal structure, electronic topology, and emergent quantum phenomena in elemental systems under pressure.",
  "abstract_shown": true,
  "affiliations": [
    "LSPM–CNRS",
    "Université Sorbonne Paris Nord"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 1,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Vladimir L. Solozhenko",
      "orcid": "0000-0002-0881-9761"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/5by6jf8s95v12.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15008552/v1",
  "fulltext_url": null,
  "id": "5by6jf8s95v12",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008552/v1",
  "language": null,
  "licence": "CC-BY-NC-ND",
  "licence_label": "CC BY-NC-ND",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "1908|High-pressure geophysics and materials"
    ]
  ],
  "openalex": "W7212031435",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008552/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-09",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/5by6jf8s95v12.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:19Z",
      "native_id": "10.26434/chemrxiv.15008552",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008552/v1"
    }
  ],
  "subjects": [
    {
      "field": "earth",
      "origin": "openalex:1908|High-pressure geophysics and materials",
      "subfield": "geophysics"
    }
  ],
  "title": "High-pressure allotropes of tellurium: Evolutionary structure prediction",
  "title_text": "High-pressure allotropes of tellurium: Evolutionary structure prediction",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:19Z",
  "url": "https://research.draconitic.com/paper/5by6jf8s95v12",
  "venue": "ChemRxiv",
  "versions": []
}