{"paper":{"title":"Molecular Dynamics Simulations of Chemically Disordered Ferroelectric (Ba,Sr)TiO$_3$ with a Semi-Empirical Effective Hamiltonian","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Anna Gruenebohm, Momoji Kubo, Takeshi Nishimatsu, Umesh V. Waghmare","submitted_at":"2016-08-23T09:31:13Z","abstract_excerpt":"We present a semi-empirical effective Hamiltonian to capture effects of disorder associated with Ba and Sr cations occupying $A$ sites in (Ba$_{x}$Sr$_{1-x}$)TiO$_3$ on its ferroelectric phase transition. Averaging between the parameters of first-principles effective Hamiltonians of end members BaTiO$_3$ and SrTiO$_3$, we include a term with an empirical parameter to capture the local polarization and strains arising from the difference between ionic radii of Ba and Sr. Using mixed-space molecular dynamics of the effective Hamiltonian, we determine $T$-dependent ferroelectric phase transitions"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1608.06433","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"}