{"paper":{"title":"First-principles DFT + GW study of the Te antisite in CdTe","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.other"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Eduardo Men\\'endez-Proupin, Mauricio A. Flores, Walter Orellana","submitted_at":"2016-07-21T05:00:41Z","abstract_excerpt":"Formation energies, charge transitions levels, and quasiparticle defect states of the tellurium antisite $(\\text{Te}_\\text{Cd})$ in CdTe are addressed within the DFT${0.05cm}+{0.05cm}$\\emph{GW} formalism. We find that $(\\text{Te}_\\text{Cd})$ induces a (+2/0) deep level at 0.99 eV above the valence band maximum, exhibiting a negative-U effect. Moreover, the calculated zero-phonon line for the excited state of $(\\text{Te}_\\text{Cd})^0$ corresponds closely with the $\\sim$1.1 eV band, visible in luminescence and absorption experiments. Our results differ from previous theoretical studies, mainly d"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1607.06193","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"}