{
  "abstract": "Nickelate materials exhibit rich electronic properties that can be engineered toward cuprate-like regimes through topotactic and mixed-anion chemistry. Using first-principles calculations, we investigate the newly synthesized double infinite-layer oxyfluoride La$_3$Ni$_2$O$_5$F and its evolution under chemical pressure and epitaxial strain. The calculated phonon spectrum confirms the dynamical stability of the reported double infinite-layer crystal structure. Further, we find a highly two-dimensional cuprate-like Fermi surface dominated by Ni-$d_{x^2-y^2}$ states, with a moderate rare-earth-derived self-doping yielding an effective $\\sim d^{1.2}_{x^2-y^2}$ filling. These electronic features remain remarkably robust under both chemical pressure and epitaxial strain. Spin-polarized calculations further reveal an extended manifold of nearly degenerate magnetic configurations with different in-plane and out-of-plane spin arrangements. Compressive strain further enhances this magnetic frustration while leaving the underlying electronic structure largely unchanged. Our results thus identify La$_3$Ni$_2$O$_5$F as a promising cuprate analogue and establish lattice engineering as an effective strategy for fine tuning its electronic and magnetic properties.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2607.22029",
  "author_total": 3,
  "authors": [
    {
      "name": "K. Madani"
    },
    {
      "name": "Q. Meier"
    },
    {
      "name": "A. Cano"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/cr5xckpkx1g0n.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2607.22029",
  "fulltext_url": null,
  "id": "cr5xckpkx1g0n",
  "issns": [],
  "landing_url": "https://hal.science/hal-05846525v1",
  "language": "en",
  "licence": "CC-BY-NC-SA",
  "licence_label": "CC BY-NC-SA",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by-nc-sa/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "hal",
      "0.phys"
    ],
    [
      "hal",
      "1.phys.cond"
    ],
    [
      "openalex",
      "3104|Physics of Superconductivity and Magnetism"
    ]
  ],
  "openalex": "W7171385682",
  "pdf_url": "https://arxiv.org/pdf/2607.22029",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-31",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/cr5xckpkx1g0n.ris",
  "sources": [
    {
      "first_seen": "2026-10-31T12:20:56Z",
      "native_id": "hal-05846525",
      "source": "hal",
      "url": "https://hal.science/hal-05846525v1"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "hal:1.phys.cond",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Structural stability, electronic structure, and magnetism of the $d^9$ double infinite-layer La$_3$Ni$_2$O$_5$F under chemical pressure and epitaxial strain",
  "title_text": "Structural stability, electronic structure, and magnetism of the d^9 double infinite-layer La_3Ni_2O_5F under chemical pressure and epitaxial strain",
  "type": "preprint",
  "updated_at": "2026-11-02T12:20:44Z",
  "url": "https://research.draconitic.com/paper/cr5xckpkx1g0n",
  "venue": "HAL",
  "versions": []
}