{"paper":{"title":"Multi-scale model for disordered hybrid perovskites: the concept of organic cation pair modes","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Jari J\\\"arvi, Jingrui Li, Patrick Rinke","submitted_at":"2017-03-30T13:33:13Z","abstract_excerpt":"We have studied the properties of the prototype hybrid organic-inorganic perovskite $\\text{CH}_3^{}\\text{NH}_3^{}\\text{PbI}_3^{}$ using relativistic density functional theory (DFT). For our analysis we introduce the concept of $\\text{CH}_3^{}\\text{NH}_3^+$ \"pair modes\", that is, characteristic relative orientations of two neighboring $\\text{CH}_3^{}\\text{NH}_3^+$ cations. In our previous work [Phys. Rev. B \\textbf{94}, 045201 (2016)] we identified two preferential orientations that a single $\\text{CH}_3^{}\\text{NH}_3^+$ cation adopts in a unit cell. The total number of relevant pairs can be re"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1703.10464","kind":"arxiv","version":4},"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"}