{
  "abstract": "X-ray absorption spectroscopy (XAS) is a powerful, element-specific probe for investigating the local structural and electronic properties of materials. However, quantitative analysis remains challenging, necessitating accurate first-principles spectral simulations. In this study, we benchmark first-principles simulations of Ti K-edge X-ray absorption near-edge structure (XANES) against experimental data for nine common titanium compounds. We systematically investigate key physical effects, including quadrupole excitations, thermal disorder, and many-body shake-up. Our results demonstrate that quadrupole excitations and thermal disorder are essential for capturing accurate pre-edge features, while many-body shake-up effects significantly influence the spectral shape of the main- and post-edge regions. By incorporating these effects alongside a band-theory treatment of the core-hole final state, our simulated spectra achieve excellent agreement with experimental data for most of the systems, as evidenced by high similarity scores. The shoulder peak in BaTiO$_3$ at 4980 eV in the experiment is largely missing in simulation. Further analysis shows that more accurate electronic structure theory than semi-local density functional theory is required to capture the correlation effects of the Ba $4f$ orbitals and that defects, such as oxygen vacancies, may also contribute to the shoulder. Beyond tackling specific titanium material systems, this work establishes a robust workflow for generating high-fidelity Ti K-edge XANES databases for titanium compounds, providing a framework that can be generalized to a broad range of materials.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.33776",
  "author_total": 6,
  "authors": [
    {
      "name": "Chuntian Cao"
    },
    {
      "name": "Joshua J. Kas"
    },
    {
      "name": "Karol Dyro"
    },
    {
      "name": "Bruce Ravel"
    },
    {
      "name": "John Vinson"
    },
    {
      "name": "Deyu Lu"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/6e1hrntc8qy7m.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.33776",
  "fulltext_url": null,
  "id": "6e1hrntc8qy7m",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.33776",
  "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",
      "3108|X-ray Spectroscopy and Fluorescence Analysis"
    ]
  ],
  "openalex": "W7214728768",
  "pdf_url": "https://arxiv.org/pdf/2609.33776",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-27",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/6e1hrntc8qy7m.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:25:12Z",
      "native_id": "2609.33776",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.33776"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Benchmark of First-Principles Titanium K-Edge X-Ray Absorption Spectral Simulations on Titanium-containing Oxides",
  "title_text": "Benchmark of First-Principles Titanium K-Edge X-Ray Absorption Spectral Simulations on Titanium-containing Oxides",
  "type": "preprint",
  "updated_at": "2026-10-30T12:25:12Z",
  "url": "https://research.draconitic.com/paper/6e1hrntc8qy7m",
  "venue": "arXiv",
  "versions": []
}