{"paper":{"title":"Electronic structures and lattice dynamics of BaTiO3 and BiFeO3 : a comparative first-principles study","license":"","headline":"","cross_cats":["cond-mat.str-el"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Hong-Jian Feng","submitted_at":"2007-11-26T05:33:10Z","abstract_excerpt":"First-principles calculations were performed to investigate the ferroelectric properties of barium titanate and bismuth ferrite, as well as phonon dispersion of BaTiO3, using density functional theory and density functional perturbation theory. Results show that the strong hybridization of Ti-O and Bi-O lead to the corresponding mechanisms for stabilizing the distorted structure. The spontaneous polarization of 59.4 \\mu C/cm2 and 27.6 \\mu C/cm2 were calculated for BiFeO3 and BaTiO3 respectively, using berry phase method within the modern theory of polarization. The stereochemical activity of B"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"0711.3942","kind":"arxiv","version":3},"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"}