{"paper":{"title":"A first-principles thermodynamic model for the Ba$\\unicode{x2013}$Zr$\\unicode{x2013}$S system in equilibrium with sulfur vapour","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Giulia Longo, Lucy D. Whalley, Prakriti Kayastha","submitted_at":"2024-01-11T18:14:37Z","abstract_excerpt":"The chalcogenide perovskite BaZrS$_3$ has strong visible light absorption and high chemical stability, is nontoxic, and is made from earth-abundant elements. As such, it is a promising candidate material for application in optoelectronic technologies. However the synthesis of BaZrS$_3$ thin-films for characterisation and device integration remains a challenge. Here we use density functional theory and lattice dynamics to calculate the vibrational properties of elemental, binary and ternary materials in the Ba-Zr-S system. This is used to build a thermodynamic model for the stability of BaZrS$_"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2401.06092","kind":"arxiv","version":2},"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/2401.06092/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"}