{"paper":{"title":"NMR experiments and electronic structure calculations in type-I BaAlGe clathrates","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Joseph H. Ross Jr, Sergio Y. Rodriguez, Weiping Gou, Yang Li","submitted_at":"2016-01-28T04:29:44Z","abstract_excerpt":"We describe 27Al NMR experiments on Ba8AlxGe46-x type-I clathrates coupled with ab initio computational studies. For x=16, calculated spectra determined by the ab initio results gave good agreement with the measurements, with best-fitting configurations also corresponding to the computed lowest-energy atomic arrangements. Analysis of the NMR results showed that a distribution of Knight shifts dominates the central portion of the line. Computational results demonstrate that this stems from the large variation of carrier density on different sites. Al-deficient samples with x=12 and 13 exhibited"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1601.07640","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"}