{"paper":{"title":"Oxygen-vacancy driven electron localization and itinerancy in rutile-based TiO$_2$","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.str-el"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Frank Lechermann, Oleg Kristanovski, Stefan M\\\"uller, Wolfgang Heckel","submitted_at":"2017-03-16T10:04:21Z","abstract_excerpt":"Oxygen-deficient TiO$_2$ in the rutile structure as well as the Ti$_3$O$_5$ Magn{\\'e}li phase is investigated within the charge self-consistent combination of density functional theory (DFT) with dynamical mean-field theory (DMFT). It is shown that an isolated oxygen vacancy (V$_{\\rm O}$) in titanium dioxide is not sufficient to metallize the system at low temperatures. In a semiconducting phase, an in-gap state is identified at $\\varepsilon_{\\rm IG}^{\\hfill}\\sim -0.75\\,$eV\\, in excellent agreement with experimental data. Band-like impurity levels, resulting from a threefold V$_{\\rm O}$-Ti coo"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1703.05543","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"}