{"paper":{"title":"Orbital-Selective Mott Transition and Evolution of the Zhang-Rice State in Cubic Phase UO$_{2}$ Under Pressure","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.mtrl-sci"],"primary_cat":"cond-mat.str-el","authors_text":"Li Huang, Philipp Werner, Yilin Wang","submitted_at":"2015-06-22T10:56:01Z","abstract_excerpt":"We study the electronic structure of cubic phase uranium dioxide at different volumes using a combination of density functional theory and dynamical mean-field theory. The \\emph{ab initio} calculations predict an orbital-selective Mott insulator-metal transition at a moderate pressure of $\\approx 45$ GPa. At this pressure the $j=5/2$ states become metallic, while the $j=7/2$ states remain insulating up to about 60 GPa. In the metallic state, we observe a rapid decrease of the 5$f$ occupation and total angular momentum with pressure. Simultaneously, the generalized Zhang-Rice state, which is of"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1506.06548","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"}