{"paper":{"title":"Optical vs electronic gap of hafnia by ab initio Bethe-Salpeter equation","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Alberto Dragoni, Beno\\^it Skl\\'enard, Fran\\c{c}ois Triozon, Valerio Olevano","submitted_at":"2018-11-06T14:19:47Z","abstract_excerpt":"We present first-principles many-body perturbation theory calculations of the quasiparticle electronic structure and of the optical response of HfO$_2$ polymorphs. We use the $GW$ approximation including core electrons by the projector augmented wave (PAW) method and performing a quasiparticle self-consistency also on wavefunctions (QS$GW$). In addition, we solve the Bethe-Salpeter equation on top of $GW$ to calculate optical properties including excitonic effects. For monoclinic HfO$_2$ we find a fundamental band gap of $E_g = 6.33$ eV (with the direct band gap at $E_g^d = 6.41$ eV), and an e"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1811.02362","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"}