{"paper":{"title":"First-principles study of hydrogen-bonded molecular conductor $\\kappa$-H$_3$(Cat-EDT-TTF/ST)$_2$","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.other"],"primary_cat":"cond-mat.str-el","authors_text":"Hitoshi Seo, Reizo Kato, Takao Tsumuraya, Tsuyoshi Miyazaki","submitted_at":"2014-08-13T23:30:04Z","abstract_excerpt":"We theoretically study hydrogen-bonded molecular conductors synthesized recently, $\\kappa$-H$_3$(Cat-EDT-TTF)$_2$ and its diselena analog, $\\kappa$-H$_3$(Cat-EDT-ST)$_2$, by first-principles density-functional theory calculations. In these crystals, two H(Cat-EDT-TTF/ST) units share a hydrogen atom with a short O--H--O hydrogen bond. The calculated band structure near the Fermi level shows a quasi-two-dimensional character, with a rather large interlayer dispersion due to the absence of insulating layers in contrast with conventional molecular conductors. We discuss effective low-energy models"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1408.3162","kind":"arxiv","version":3},"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"}