{"paper":{"title":"First-principles calculation of electron-phonon spectral functions for defects using phonon interpolation","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Gergo Thiering, Zoltan Santha","submitted_at":"2026-07-22T23:24:32Z","abstract_excerpt":"Point defects in wide-band-gap semiconductors exhibit optical spectra strongly shaped by electron-phonon coupling, but direct first-principles calculation of the corresponding phonon sidebands is often limited by the coarse vibrational spectrum of the largest defect supercells accessible by ab-initio electronic structure codes. In this work, we present a phonon-interpolation method for Huang-Rhys spectral densities and optical lineshape functions on hypercells created by extending the defect-containing supercells on arbitrarily dense phonon $q$-point grids. The method is based on reconstructin"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2607.20788","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/2607.20788/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"}