{"paper":{"title":"An iterative method bridging DFT, disorder averaging, and experiment in intercalated materials: application to Au-intercalated graphene","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.mtrl-sci"],"primary_cat":"cond-mat.mes-hall","authors_text":"Adeline Crepieux, Alberto Zobelli, Cristina Bena, Igor de Melo Froldi, Laurent Simon, Poonam Kumari","submitted_at":"2026-07-30T14:39:05Z","abstract_excerpt":"Intercalation can strongly modify the electronic dispersion of a host material, as directly revealed by angle-resolved photoemission spectroscopy (ARPES). We develop a general iterative method combining density functional theory (DFT), tight-binding (TB), disorder averaging within the self-consistent T-matrix approximation (SCTMA), and experiment, to construct an effective model of the intercalated system. DFT identifies the relevant microscopic degrees of freedom and constrains selected model parameters, while comparison of SCTMA calculations with experiment guides their further refinement. W"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2607.28296","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":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2607.28296/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"}