{"paper":{"title":"Disentangling the Discrepancy Between Theoretical and Experimental Curie Temperatures in Ferroelectric PbTiO$_3$","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":["physics.comp-ph"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Christian S. Ahart, Denan Li, Shi Liu","submitted_at":"2026-01-19T15:12:37Z","abstract_excerpt":"Accurately predicting the Curie temperature ($T_c$) of ferroelectrics from first principles remains a major challenge, as theoretical estimates often fall significantly below experimental values. In this work, we investigate the origin of these discrepancies in the prototypical ferroelectric PbTiO$_3$ by performing extensive constant-pressure ab initio molecular dynamics (AIMD) simulations and benchmarking them against classical molecular dynamics (MD) using machine learning force fields (MLFFs) derived from first-principles data. Our results show that the underestimation of $T_c$ primarily st"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2601.13125","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/2601.13125/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"}