{"paper":{"title":"Reconciling the theoretical and experimental electronic structure of NbO2","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":["cond-mat.str-el"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Ainur Zhussupbekova, David D. O'Regan, Igor V. Shvets, Jos E. Boschker, Jutta Schwarzkopf, Kuanysh Zhussupbekov, Samuel Berman","submitted_at":"2023-11-02T13:56:24Z","abstract_excerpt":"Metal-insulator transition materials such as NbO2 have generated much excitement in recent years for their potential applications in computing and sensing. NbO2 has generated considerable debate over the nature of the phase transition, and the values for the band gap/band widths in the insulating phase. We present a combined theoretical and experimental study of the band gap and electronic structure of the insulating phase of NbO2. We carry out ab-initio density functional theory plus U calculations, directly determining U and J parameters for both the Nb 4d and O 2p subspaces through the rece"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2311.16469","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":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2311.16469/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"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"}