{"paper":{"title":"Quartic Anharmonicity of Rattlers and Its Effect on Lattice Thermal Conductivity of Clathrates from First Principles","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Shinji Tsuneyuki, Terumasa Tadano","submitted_at":"2017-10-01T08:22:49Z","abstract_excerpt":"We investigate the role of the quartic anharmonicity in lattice dynamics and thermal transport of type-I clathrate Ba$_{8}$Ga$_{16}$Ge$_{30}$ based on \\textit{ab initio} self-consistent phonon calculations. We show that the strong quartic anharmonicity of rattling guest atoms causes the hardening of vibrational frequencies of low-lying optical modes and thereby affects calculated lattice thermal conductivities $\\kappa_{L}$ significantly, resulting in an improved agreement with experimental results including the deviation from $\\kappa_{L}\\propto T^{-1}$ at high temperature. Moreover, our static"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1710.00311","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"}