{"paper":{"title":"Holes' character and bond versus charge disproportionation in $s-p$ $ABX_{3}$ perovskites","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.supr-con","authors_text":"Arash Khazraie, George A. Sawatzky, Ilya Elfimov, Kateryna Foyevtsova, Mohammad Reza Benam","submitted_at":"2021-04-15T21:03:04Z","abstract_excerpt":"We use density functional theory methods to study the electronic structures of a series of $s-p$ cubic perovskites $ABX_{3}$: the experimentally available SrBiO$_{3}$, BaBiO$_{3}$, BaSbO$_3$, CsTlF$_{3}$, and CsTlCl$_{3}$, as well as the hypothetical MgPO$_{3}$, CaAsO$_{3}$, SrSbO$_{3}$, and RaMcO$_3$. We use tight-binding modeling to calculate the interatomic hopping integrals $t_{sp\\sigma}$ between the $B-s$ and $X-p$ atomic orbitals and charge-transfer energies $\\Delta$, which are the two most important parameters that determine the low-energy electron and hole states of these systems. Our "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2104.07771","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":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2104.07771/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"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"}