{"paper":{"title":"Anisotropic relaxations introduced by Cd impurities in Rutile TiO2: first-principles calculations and experimental support","license":"","headline":"","cross_cats":["cond-mat.mtrl-sci"],"primary_cat":"cond-mat.soft","authors_text":"2), (2) Orsay, (3) Bonn, Argentina, France, Germany), G. Fabricius (1), L.A. Errico (1), M. Forker (3) ((1) La Plata, M. Renter\\'ia (1, P. de la Presa (3)","submitted_at":"2002-04-16T00:03:29Z","abstract_excerpt":"We present an ab initio study of the relaxations introduced in TiO2 when a Cd impurity substitutes a Ti atom and the experimental test of this calculation by a perturbed-angular-correlation (PAC) measurement of the orientation of the electric-field gradient (EFG) tensor at the Cd site. The ab-initio calculation predicts strong anisotropic relaxations of the nearest oxygen neighbors of the impurity and a change of the orientation of the largest EFG tensor component, V33, from the [001] to the [110] direction upon substitution of a Ti atom by a Cd impurity. The last prediction is confirmed by th"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"cond-mat/0204335","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"}