{"paper":{"title":"Quasi-particle bands and structural phase transition of iron from Gutzwiller Density-Functional Theory","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.str-el","authors_text":"Florian Gebhard, J\\\"org B\\\"unemann, Lilia Boeri, Tobias Schickling","submitted_at":"2016-06-01T14:34:35Z","abstract_excerpt":"We use the Gutzwiller Density Functional Theory to calculate ground-state properties and bandstructures of iron in its body-centered-cubic (bcc) and hexagonal-close-packed (hcp) phases. For a Hubbard interaction $U=9\\, {\\rm eV}$ and Hund's-rule coupling $J=0.54\\, {\\rm eV}$ we reproduce the lattice parameter, magnetic moment, and bulk modulus of bcc iron. For these parameters, bcc is the ground-state lattice structure at ambient pressure up to a pressure of $p_{\\rm c}=41\\, {\\rm GPa}$ where a transition to the non-magnetic hcp structure is predicted, in qualitative agreement with experiment ($p_"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1606.00307","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"}