{"paper":{"title":"Screened-exchange density functional theory description of the electronic structure and phase stability of the chalcopyrite materials AgInSe$_2$ and AuInSe$_2$","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Angus Rockett, Elif Ertekin, Namhoon Kim, Pamela Pena Martin","submitted_at":"2015-09-08T10:02:21Z","abstract_excerpt":"We present a systematic assessment of the structural properties, the electronic density of states, the charge densities, and the phase stabilities of AgInSe$_2$ and AuInSe$_2$ using screened exchange hybrid density functional theory, and compare their properties to those of CuInSe$_2$. For AgInSe$_2$, hybrid density functional theory properly captures several experimentally measured properties, including the increase in the band gap and the change in the direction of the lattice distortion parameter $u$ in comparison to CuInSe$_2$. While the electronic properties of AuInSe$_2$ have not yet bee"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1509.02306","kind":"arxiv","version":2},"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"}