{
  "abstract": "CeCrB$_4$ belongs to the family of MTB$_4$ ternary metal borides, some of whose magnetic phases have recently been identified as quantum spin dimers. Employing density functional theory within the GGA+$U$ framework, this work investigates the key ground-state properties of this system, including its ferromagnetic ground state, the mixed-valence nature of cerium, and the charge transfer from the cationic cerium--chromium layers to the anionic boron layers. In particular, we focus on elucidating the bonding mechanism within the structurally embedded Cr-Cr dimers. Specifically, we evaluate a previously proposed interpretation that the localized Cr $3d_{z^2}$ states are molecular-like bonding and antibonding states. The calculated dependence of the $3d_{z^2}$ electronic structure on the intra-dimer distance correlates with the level-splitting characteristics known for classical homonuclear diatomic molecules.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2608.28238",
  "author_total": 3,
  "authors": [
    {
      "name": "Mirosław Werwiński"
    },
    {
      "name": "Andrzej Szajek"
    },
    {
      "name": "Andrzej Kowalczyk"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/664g8nma0j8nk.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2608.28238",
  "fulltext_url": null,
  "id": "664g8nma0j8nk",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2608.28238",
  "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"
    ],
    [
      "arxiv",
      "physics.comp-ph"
    ],
    [
      "openalex",
      "3104|Rare-earth and actinide compounds"
    ]
  ],
  "openalex": "W7204750819",
  "pdf_url": "https://arxiv.org/pdf/2608.28238",
  "pmcid": null,
  "pmid": null,
  "published": "2026-08-28",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/664g8nma0j8nk.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:22Z",
      "native_id": "2608.28238",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2608.28238"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:physics.comp-ph",
      "subfield": "computational"
    },
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Interplay between crystal structure and magnetism in CeCrB$_4$",
  "title_text": "Interplay between crystal structure and magnetism in CeCrB_4",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:22Z",
  "url": "https://research.draconitic.com/paper/664g8nma0j8nk",
  "venue": "arXiv",
  "versions": []
}