<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Timrov, Iurii</dc:creator> <dc:creator>Kotiuga, Michele</dc:creator> <dc:creator>Marzari, Nicola</dc:creator> <dc:date>2023-02-13</dc:date> <dc: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 LixMn2O4 and LixMn1.5Ni0.5O4 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.</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2023.25</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:ry-v5</dc:identifier> <dc:identifier>mcid:2023.25</dc:identifier> <dc:identifier>oai:materialscloud.org:1654</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>DFT+U+V</dc:subject> <dc:subject>DFT+U</dc:subject> <dc:subject>Extended Hubbard functionals</dc:subject> <dc:subject>Spinel cathode materials</dc:subject> <dc:subject>Li-ion batteries</dc:subject> <dc:subject>Lithium intercalation voltage</dc:subject> <dc:subject>MARVEL/OSP</dc:subject> <dc:subject>CSCS</dc:subject> <dc:title>Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>