{"paper":{"title":"$Ab-initio$ investigation of the thermodynamics of cation distribution and the electronic and magnetic structures in the LiMn$_2$O$_4$ spinel","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.str-el","physics.chem-ph","physics.comp-ph"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"2), (2) University of Limpopo, 3) ((1) Cardiff University, (3) Utrecht University, David Santos-Carballal (1, Nora H. de Leeuw (2, Phuti E. Ngoepe (2), South Africa, the Netherlands), United Kingdom","submitted_at":"2018-01-24T15:09:08Z","abstract_excerpt":"The spinel-structured lithium manganese oxide (LiMn$_2$O$_4$) is a material currently used as cathode for secondary lithium-ion batteries, but whose properties are not yet fully understood. Here, we report a computational investigation of the inversion thermodynamics and electronic behaviour of LiMn$_2$O$_4$ derived from spin-polarised density functional theory calculations with a Hubbard Hamiltonian and long-range dispersion corrections (DFT+$U-$D3). Based on the analysis of the configurational free energy, we have elucidated a partially inverse equilibrium cation distribution for the LiMn$_2"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1801.08013","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}