{"paper":{"title":"Atomistic Simulations of Cation Distribution and Defect Effects on the Performance of Substituted Ferrites","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Jiahao Li, Kusma Kumari Cheepurupalli, Niall J. English, Sateesh Bandaru, Xuefeng Zhang","submitted_at":"2025-06-07T06:09:32Z","abstract_excerpt":"This study investigates Mn-Zn ferrites (nominal composition \\ce{Mn_{0.5}Zn_{0.5}Fe2O4}, MZF) substituted with tetravalent (\\ce{Si^{4+}}), trivalent (\\ce{Co^{3+}}), and divalent (\\ce{Ca^{2+}}, \\ce{Mg^{2+}}, \\ce{Sn^{2+}}) ions. We comprehensively analyze how substitutions at specific tetrahedral and octahedral crystallographic sites modulate the spinel lattice's structural stability, electronic band structure, magnetic anisotropy, and electrical conductivity. Density functional theory (DFT) combined with Boltzmann transport theory is employed to probe the thermoelectric and phonon transport prop"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2506.06676","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/2506.06676/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"}