{"paper":{"title":"Accurate six-band nearest-neighbor tight-binding model for the pi-bands of bulk graphene and graphene nanoribbons","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mes-hall","authors_text":"Gerhard Klimeck, Mathieu Luisier, Neerav Kharche, Saroj K. Nayak, Timothy B. Boykin, Xueping Jiang, Yu Zhou","submitted_at":"2011-02-08T20:57:25Z","abstract_excerpt":"Accurate modeling of the pi-bands of armchair graphene nanoribbons (AGNRs) requires correctly reproducing asymmetries in the bulk graphene bands as well as providing a realistic model for hydrogen passivation of the edge atoms. The commonly used single-pz orbital approach fails on both these counts. To overcome these failures we introduce a nearest-neighbor, three orbital per atom p/d tight-binding model for graphene. The parameters of the model are fit to first-principles density-functional theory (DFT) - based calculations as well as to those based on the many-body Green's function and scree"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1102.1718","kind":"arxiv","version":1},"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"}