{"paper":{"title":"Thermodynamic Analysis Using First-Principles Calculations of Phases and Structures of LixNi0.5Mn1.5O4(0 <= x <= 1)","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Atsutomo Nakamura, Ippei Kishida, Kengo Orita, Yoshiyuki Yokogawa","submitted_at":"2013-01-30T12:31:35Z","abstract_excerpt":"LiNi0.5Mn1.5O4, which has a spinel framework structure, is a promising candidate for the cathode material of next-generation lithium-ion batteries with high energy density. We investigate the structural transition in LixNi0.5Mn1.5O4 (0 <= x <= 1) through first-principles calculations using the projector augmented wave method with the generalized gradient approximation. We calculate all the unique Li-site occupation configurations in a unit cell to obtain the total energies and the most stable structures for various compositions. Thermodynamic analysis shows that Li0.5Ni0.5Mn1.5O4 with x = 0.5 "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1301.7207","kind":"arxiv","version":2},"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"}