{
  "abstract": "Rare-earth orthoferrites such as DyFeO$_3$ exhibit a rich interplay between localized rare-earth and transition-metal moments, giving rise to complex magnetic phases and magnetoelectric phenomena. Understanding their electronic and spectroscopic properties from first principles requires an accurate description of the localized Fe-$3d$ and Dy-$4f$ states and their hybridization with O-$2p$ states. Here, we combine first-principles calculations and x-ray absorption near-edge structure (XANES) measurements to investigate the electronic structure and the O $K$-edge spectrum of DyFeO$_3$. We employ density-functional theory (DFT) with Hubbard $U$ corrections (DFT+$U$) determined from first principles using density-functional perturbation theory, the HSE06 hybrid functional, and orbital-resolved DFT+$U$ with Hubbard parameters calibrated to reproduce the electronic structure computed using HSE06. We find that standard DFT+$U$, despite improving the band gap, substantially underestimates the crystal-field splitting of the unoccupied Fe-$3d$ states and consequently fails to accurately reproduce the separation of the two lowest-energy features in the O $K$-edge spectrum. HSE06 provides a more balanced description of the relevant electronic states, including the Fe-$3d$ crystal-field splitting. Mapping the corresponding electronic structure onto orbital-resolved DFT+$U$ yields a spectrum that remarkably reproduces the two lowest-energy experimental features and captures the main characteristics of the spectrum at higher energies. These results establish the low-energy O $K$-edge features as a sensitive probe of the Fe-$3d$ crystal-field splitting, while showing that the localized Dy-$4f$ states leave no distinct spectral fingerprints despite their importance for the magnetic properties.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.31079",
  "author_total": 8,
  "authors": [
    {
      "name": "G. Gebreyesus"
    },
    {
      "name": "Eric Macke"
    },
    {
      "name": "Pietro Delugas"
    },
    {
      "name": "Weiguo Jing"
    },
    {
      "name": "Banani Biswas"
    },
    {
      "name": "Carlos A. F. Vaz"
    },
    {
      "name": "Christof W. Schneider"
    },
    {
      "name": "Iurii Timrov"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/73wdzzbzedjch.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.31079",
  "fulltext_url": null,
  "id": "73wdzzbzedjch",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.31079",
  "language": null,
  "licence": "LicenseRef-arXiv-nonexclusive-1.0",
  "licence_label": "arXiv licence",
  "licence_source": "article",
  "licence_url": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "openalex",
      "3108|X-ray Spectroscopy and Fluorescence Analysis"
    ]
  ],
  "openalex": "W7214662881",
  "pdf_url": "https://arxiv.org/pdf/2609.31079",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-25",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/73wdzzbzedjch.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:24:52Z",
      "native_id": "2609.31079",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.31079"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Unraveling the electronic structure and the oxygen $K$-edge x-ray absorption near-edge structure spectrum of DyFeO$_3$",
  "title_text": "Unraveling the electronic structure and the oxygen K-edge x-ray absorption near-edge structure spectrum of DyFeO_3",
  "type": "preprint",
  "updated_at": "2026-10-30T12:24:52Z",
  "url": "https://research.draconitic.com/paper/73wdzzbzedjch",
  "venue": "arXiv",
  "versions": []
}