{
  "abstract": "Li$_x$CoO$_2$ is a prototypical layered cathode material for Li-ion batteries, yet its accurate description from first principles remains challenging because of self-interaction errors, weak interlayer interactions, and a complex magnetic energy landscape. Here, we present a systematic investigation of the structural, electronic, magnetic, and electrochemical properties of Li$_x$CoO$_2$ ($x=0,1$) using density-functional theory augmented with self-consistent Hubbard corrections and long-range van der Waals interactions, together with a systematic exploration of possible magnetic states. The on-site interactions on Co-$3d$ and O-$2p$ states, as well as inter-site Co-O interactions, are determined from first principles using linear-response theory in the framework of density-functional perturbation theory, with Löwdin-orthogonalized atomic orbitals employed as Hubbard projectors. For LiCoO$_2$, the inclusion of Hubbard corrections provides an accurate description of the structural properties, while the electronic structure is very sensitive to the choice of Hubbard projectors. In particular, frontier Wannier-function projectors substantially improve the description of the occupied electronic states compared with localized atomic orbitals. For CoO$_2$, we demonstrate that a systematic exploration of the magnetic energy landscape is essential to identify the lowest-energy low-spin ground state. However, the resulting Hubbard-corrected electronic structure is insulating, consistent with the prediction of the HSE06 hybrid functional, but in contrast to the experimentally observed metallic behavior. Structural relaxation further drives the system toward a different metallic solution with an electronic configuration inconsistent with low-spin Co$^{4+}$ character. Despite these limitations, the calculated intercalation voltages agree well with experiment, with deviations as small as 2%.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.12984",
  "author_total": 7,
  "authors": [
    {
      "name": "Valentina Sanella"
    },
    {
      "name": "Cristiano Malica"
    },
    {
      "name": "Alberto Carta"
    },
    {
      "name": "Maria Andolfatto"
    },
    {
      "name": "Nicola Marzari"
    },
    {
      "name": "Livia Giordano"
    },
    {
      "name": "Iurii Timrov"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/2g97vfqw1f1m2.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.12984",
  "fulltext_url": null,
  "id": "2g97vfqw1f1m2",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.12984",
  "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",
      "2208|Advancements in Battery Materials"
    ]
  ],
  "openalex": "W7212919582",
  "pdf_url": "https://arxiv.org/pdf/2609.12984",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-11",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/2g97vfqw1f1m2.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:21:07Z",
      "native_id": "2609.12984",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.12984"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Assessing the magnetic states and the accuracy of first-principles Hubbard corrections for the battery cathode Li$_x$CoO$_2$ ($x=0,1$)",
  "title_text": "Assessing the magnetic states and the accuracy of first-principles Hubbard corrections for the battery cathode Li_xCoO_2 (x=0,1)",
  "type": "preprint",
  "updated_at": "2026-10-30T12:21:07Z",
  "url": "https://research.draconitic.com/paper/2g97vfqw1f1m2",
  "venue": "arXiv",
  "versions": []
}