{"paper":{"title":"Accurate Modeling of the Cubic and Antiferrodistortive Phases of SrTiO3 with Screened Hybrid Density Functional Theory","license":"http://creativecommons.org/licenses/publicdomain/","headline":"","cross_cats":["cond-mat.mtrl-sci"],"primary_cat":"physics.comp-ph","authors_text":"Edward N. Brothers, Fadwa El-Mellouhi, Gustavo E. Scuseria, Melissa J. Lucero","submitted_at":"2011-05-17T12:31:19Z","abstract_excerpt":"We have calculated the properties of SrTiO3 (STO) using a wide array of density functionals ranging from standard semi-local functionals to modern range-separated hybrids, combined with several basis sets of varying size/quality. We show how these combination's predictive ability varies significantly, both for STO's cubic and antiferrodistortive (AFD) phases, with the greatest variation in functional/basis set efficacy seen in modeling the AFD phase. The screened hybrid functionals we utilized predict the structural properties of both phases in very good agreement with experiment, especially i"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1105.3353","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"}