{"paper":{"title":"Tuning the Electronic Structure of Anatase Through Fluorination","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Damien Dambournet, Dario Corradini, Mathieu Salanne","submitted_at":"2014-03-21T17:43:27Z","abstract_excerpt":"A highly fluorinated anatase lattice has been recently reported, providing a new class of materials whose general chemical formula is $\\rm Ti_{1- \\mathit x}\\square_{\\mathit x}X_{4\\mathit x}O_{2- 4\\mathit x}$ (X$^-$ = F$^-$ or OH$^-$). To characterise the complex structural features of the material and the different F environments, we here apply a computational screening procedure. After deriving a polarisable force--field from DFT simulations, we screen in a step-wise fashion a large number of possible configurations differing in the positioning of the titanium vacancies ($\\square$) and of the"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1403.5525","kind":"arxiv","version":3},"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"}