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Pressure effect on the structural, electronic, and magnetic properties of the battery cathode material LiMn2O4: An ab-initio study
Universidade de São Paulo, BRA.
Uppsala University.
Universidade de São Paulo, BRA.
Universidade Federal de Sergip, BRA.
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2023 (English)In: Journal of Physics and Chemistry of Solids, ISSN 0022-3697, E-ISSN 1879-2553, Vol. 175, article id 111198Article in journal (Refereed) Published
Abstract [en]

LiMn2O4 is a battery cathode material with desirable properties such as low cost, low toxicity, high natural abundance of Mn, and environmental compatibility. By means of first-principles calculations, we study the structural, magnetic, and electronic properties of LiMn2O4 under ambient conditions and high hydrostatic pressures (until 20 GPa). We obtain two oxidation states for Mn, even using a cubic structure, which differ in all analyzed properties: structural, electronic, and magnetic. At P > 0, such properties were found to display a standard behavior decreasing smoothly and linearly with pressure. Furthermore, the enthalpy of cubic and orthorhombic structures under low and high-pressure conditions were examined, showing that no cubic to orthorhombic phase transition exists in all the investigated pressure range, nor is a magnetic cubic to a non-magnetic cubic phase transition possible.

Place, publisher, year, edition, pages
Elsevier, 2023. Vol. 175, article id 111198
Keywords [en]
Cathodes, Electronic properties, Electronic structure, Hydrostatic pressure, Lithium compounds, Pressure effects, Structural properties, Ab initio study, Cathodes material, Cubic structure, Electronic and magnetic properties, Electronic.structure, Limn2O4 under pressure, Low toxicity, Low-costs, Natural abundance, Property, Manganese compounds
National Category
Condensed Matter Physics
Research subject
Physics
Identifiers
URN: urn:nbn:se:kau:diva-93592DOI: 10.1016/j.jpcs.2022.111198ISI: 000923161400001Scopus ID: 2-s2.0-85146264323OAI: oai:DiVA.org:kau-93592DiVA, id: diva2:1736273
Funder
Swedish Foundation for Strategic ResearchKnut and Alice Wallenberg FoundationEU, European Research CouncilSwedish Research CouncilSwedish Energy AgencyAvailable from: 2023-02-13 Created: 2023-02-13 Last updated: 2023-03-23Bibliographically approved

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Araujo, Moyses

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