Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials

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{
  "revision": 3, 
  "id": "1654", 
  "created": "2023-02-13T15:13:48.617133+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:ry-v5", 
    "status": "published", 
    "title": "Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials", 
    "mcid": "2023.25", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "The README.txt file describes the content of the compressed file \"Files.tar\"", 
        "key": "README.txt", 
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        "description": "Collection of all files which were used to produce the data of the paper: input files, output files, references to codes which were used, etc.", 
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    "owner": 5, 
    "_oai": {
      "id": "oai:materialscloud.org:1654"
    }, 
    "keywords": [
      "DFT+U+V", 
      "DFT+U", 
      "Extended Hubbard functionals", 
      "Spinel cathode materials", 
      "Li-ion batteries", 
      "Lithium intercalation voltage", 
      "MARVEL/OSP", 
      "CSCS"
    ], 
    "conceptrecid": "1653", 
    "is_last": true, 
    "references": [
      {
        "type": "Preprint", 
        "url": "https://arxiv.org/abs/2301.11143", 
        "comment": "Preprint where the data is discussed", 
        "citation": "I. Timrov, M. Kotiuga, N. Marzari, \"Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials\", arXiv:2301.11143"
      }, 
      {
        "type": "Journal reference", 
        "doi": "10.1039/D3CP00419H", 
        "url": "https://pubs.rsc.org/en/content/articlelanding/2023/cp/d3cp00419h", 
        "comment": "Paper where the data is discussed", 
        "citation": "I. Timrov, M. Kotiuga, N. Marzari, \"Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials\", Phys. Chem. Chem. Phys. 25, 9061 (2023)."
      }
    ], 
    "publication_date": "Feb 13, 2023, 16:26:26", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "1654", 
    "description": "Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-type cathode materials Li<sub>x</sub>Mn<sub>2</sub>O<sub>4</sub> and Li<sub>x</sub>Mn<sub>1.5</sub>Ni<sub>0.5</sub>O<sub>4</sub> are promising candidates for Li-ion battery technologies, but they present serious challenges when it comes to their first-principles modeling. Here, we use density-functional theory with extended Hubbard functionals - DFT+U+V with on-site U and inter-site V Hubbard interactions - to study the properties of these transition-metal oxides. The Hubbard parameters are computed from first-principles using density-functional perturbation theory. We show that while U is crucial to obtain the right trends in properties of these materials, V is essential for a quantitative description of the structural and electronic properties, as well as the Li-intercalation voltages. This work paves the way for reliable first-principles studies of other families of cathode materials without relying on empirical fitting or calibration procedures.", 
    "version": 1, 
    "contributors": [
      {
        "email": "iurii.timrov@epfl.ch", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland."
        ], 
        "familyname": "Timrov", 
        "givennames": "Iurii"
      }, 
      {
        "email": "michele.kotiuga@epfl.ch", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland."
        ], 
        "familyname": "Kotiuga", 
        "givennames": "Michele"
      }, 
      {
        "email": "nicola.marzari@epfl.ch", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland."
        ], 
        "familyname": "Marzari", 
        "givennames": "Nicola"
      }
    ], 
    "edited_by": 5
  }, 
  "updated": "2023-03-29T11:02:39.688046+00:00"
}