{
  "abstract": "We investigate the electronic structures of NiS$_2$ and NiSe$_2$ using density functional theory combined with dynamical mean-field theory (DFT+DMFT). A realistic electronic structure within DFT+DMFT was determined by optimizing the double-counting correction to reproduce experimental valence-band photoemission spectra. The validity of the present model is further confirmed by its successful description of the Ni 2$p$ core-level photoemission and Ni $L$-edge x-ray absorption spectra of NiS$_2$. Our results reveal a smaller charge-transfer energy than previously assumed, resulting in substantial ligand-to-Ni charge transfer and a reduced Ni local moment. We clarify how the relative position and interaction between the Ni upper Hubbard band and the antibonding chalcogen-dimer states shape the evolution of the low-energy electronic structure across the NiS$_{2-x}$Se$_x$ series.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.02148",
  "author_total": 11,
  "authors": [
    {
      "name": "Atsushi Hariki"
    },
    {
      "name": "Takaki Okauchi"
    },
    {
      "name": "Daisuke Takegami"
    },
    {
      "name": "Naoki Ito"
    },
    {
      "name": "Mizuki Furo"
    },
    {
      "name": "Ayako Yamamoto"
    },
    {
      "name": "Tomoya Higo"
    },
    {
      "name": "Satoru Nakatsuji"
    },
    {
      "name": "Masato Yoshimura"
    },
    {
      "name": "Takashi Mizokawa"
    },
    {
      "name": "Jan Kunes"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/b9epvzm3052pn.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.02148",
  "fulltext_url": null,
  "id": "b9epvzm3052pn",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.02148",
  "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"
    ],
    [
      "arxiv",
      "cond-mat.str-el"
    ]
  ],
  "openalex": null,
  "pdf_url": "https://arxiv.org/pdf/2609.02148",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-02",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/b9epvzm3052pn.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:18:16Z",
      "native_id": "2609.02148",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.02148"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Charge-Transfer Electronic Structure of NiX$_2$ (X = S, Se)",
  "title_text": "Charge-Transfer Electronic Structure of NiX_2 (X = S, Se)",
  "type": "preprint",
  "updated_at": "2026-10-30T12:18:16Z",
  "url": "https://research.draconitic.com/paper/b9epvzm3052pn",
  "venue": "arXiv",
  "versions": []
}