{"paper":{"title":"Direct calculation of the linear thermal expansion coefficients of MoS2 via symmetry-preserving deformations","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Chee Kwan Gan, Yu Yang Fredrik Liu","submitted_at":"2016-08-30T03:37:49Z","abstract_excerpt":"Using density-functional perturbation theory and the Gr\\\"uneisen formalism, we directly calculate the linear thermal expansion coefficients (TECs) of a hexagonal bulk system MoS$_2$ in the crystallographic $a$ and $c$ directions. The TEC calculation depends critically on the evaluation of a temperature-dependent quantity $I_i(T)$, which is the integral of the product of heat capacity and $\\Gamma_i(\\nu)$, of frequency $\\nu$ and strain type $i$, where $\\Gamma_i(\\nu)$ is the phonon density of states weighted by the Gr\\\"uneisen parameters. We show that to determine the linear TECs we may use minim"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1608.08315","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"}