{"paper":{"title":"The Origin of Ferroelectricity in Hf$_{x}$ Zr$_{1-x}$ O$_2$: A Computational Investigation and a Surface Energy Model","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Alfred Kersch, Christopher K\\\"unneth, Robin Materlik","submitted_at":"2015-07-02T13:56:34Z","abstract_excerpt":"The structural, thermal, and dielectric properties of the ferroelectric phase of HfO$_2$, ZrO$_2$ and Hf$_{0.5}$ Zr$_{0.5}$ O$_2$ (HZO) are investigated with carefully validated density functional computations. We find, that the free bulk energy of the ferroelectric orthorhombic Pca2$_{1}$ phase is unfavorable compared to the monoclinic P2$_{1}$/c and the orthorhombic Pbca phase for all investigated stoichiometries in the Hf$_{\\chi}$Zr$_{1-\\chi}$O$_2$ system. To explain the existence of the ferroelectric phase in nanoscale thin films we explore the Gibbs / Helmholtz free energies as a function"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1507.00588","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"}