{"paper":{"title":"First-principles LDA+U and GGA+U study of neptunium dioxide","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.str-el"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Baotian Wang, Hongliang Shi, Ping Zhang, Weidong Li","submitted_at":"2009-11-02T08:43:46Z","abstract_excerpt":"We have performed a systematic first-principles investigation to calculate the electronic structures, mechanical properties, and phonon dispersion curves of NpO$_{2}$. The local density approximation$+U$ and the generalized gradient approximation$+U$ formalisms have been used to account for the strong on-site Coulomb repulsion among the localized Np $5f$ electrons. By choosing the Hubbard \\emph{U} parameter around 4 eV, the orbital occupancy characters of Np 5\\emph{f} and O 2\\emph{p} are in good agreement with recent experiments [J. Nucl. Mater. \\textbf{389}, 470 (2009)]. Comparing with our pr"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"0911.0256","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"}