{"paper":{"title":"Novel K Rattling: A New Route to Thermoelectric Materials?","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Elvis Shoko, Gordon J Kearley, Gordon J Thorogood, Vanessa K Peterson, Y. Okamoto","submitted_at":"2013-10-31T04:55:19Z","abstract_excerpt":"We have performed ab initio molecular dynamics (MD) simulations to study the alkali-metal dynamics in the Al-doped (KAl0.33W1.67O6 and RbAl0.33W1.67O6) and undoped (KW2O6 and RbW2O6) defect pyrochlore tungstates. The K atoms exhibit novel rattling dynamics in both the doped and undoped tungstates while the Rb atoms do not. The KAl0.33W1.67O6 experimental thermal conductivity curve shows an unusual depression between ~ 50 K and ~ 250 K, coinciding with two crossovers in the K dynamics: the first at ~ 50 K, from oscillatory to diffusive, and the second at ~ 250 K, from diffusive back to oscillat"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1310.8382","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"}