{"paper":{"title":"First-principles study of the charge ordered phase in $\\kappa$-D$_3$(Cat-EDT-TTF/ST)$_2$: Stability of $\\pi$-electron deuterium coupled ordering in hydrogen-bonded molecular conductors","license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","headline":"","cross_cats":["cond-mat.mtrl-sci"],"primary_cat":"cond-mat.str-el","authors_text":"Hitoshi Seo, Takao Tsumuraya, Tsuyoshi Miyazaki","submitted_at":"2019-08-07T12:34:50Z","abstract_excerpt":"We study the electronic and structural properties of the low-temperature ordered phase of hydrogen-bonded molecular conductors, $\\kappa$-D$_3$(Cat-EDT-TTF)$_2$ and its selenium-substituted analog $\\kappa$-D$_3$(Cat-EDT-ST)$_2$, by means of first-principles density functional theory~(DFT) calculations. In these compounds, the charge ordering in the $\\pi$-electron system is coupled with the ordering of the displacements in the deuteriums forming the hydrogen-bond, equally shared by two oxygens in the high-temperature phase. While the structural optimization within the standard DFT method based o"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1908.02580","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":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/1908.02580/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"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"}