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": [
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"_oai": {
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},
"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"
}