{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2012:LNZ634KGKQXG5Q3ABMSGF37NE3","short_pith_number":"pith:LNZ634KG","schema_version":"1.0","canonical_sha256":"5b73edf146542e6ec3600b2462efed26e0315dc2952cc410fd57f1cbb663b916","source":{"kind":"arxiv","id":"1211.5518","version":1},"attestation_state":"computed","paper":{"title":"The importance of anisotropic Coulomb interactions and exchange to the band gap and antiferromagnetism of \\beta-MnO2 from DFT+U","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.str-el","authors_text":"David A. Tompsett, Derek S. Middlemiss, M. Saiful Islam","submitted_at":"2012-11-23T14:46:28Z","abstract_excerpt":"First principles density functional theory (DFT) is used to investigate the electronic structure of \\beta-MnO2. From collinear spin polarized calculations we find that DFT+U_Eff predicts a gapless ferromagnet in contrast with experiment which indicates an insulating antiferromagnet. The inclusion of anisotropic Coulomb and exchange interactions in the DFT+U approach, defining U and J explicitly, corrects these errors and leads to an antiferromagnetic ground state with a fundamental gap of 0.8 eV consistent with low temperature experiments. To our knowledge, this work on \\beta-MnO2 represents t"},"verification_status":{"content_addressed":true,"pith_receipt":true,"author_attested":false,"weak_author_claims":0,"strong_author_claims":0,"externally_anchored":false,"storage_verified":false,"citation_signatures":0,"replication_records":0,"graph_snapshot":true,"references_resolved":false,"formal_links_present":false},"canonical_record":{"source":{"id":"1211.5518","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.str-el","submitted_at":"2012-11-23T14:46:28Z","cross_cats_sorted":[],"title_canon_sha256":"bdb4b65f0a345f1c00011e472fd694b04b1a5dc3952795891745523a2fa9c28c","abstract_canon_sha256":"fba115a60a45d9e175003c28658bce0b0e99b9bd546d8180371f5770d757bcbb"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T03:40:04.188718Z","signature_b64":"cPR+Is8Wq1fcHzoO8uPQaRy+YqZvhunjEXOn6kAbsbbF8Ep+MeOUBou0od+nuipMpm3ATQVramvDkvm7hSg5Cw==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"5b73edf146542e6ec3600b2462efed26e0315dc2952cc410fd57f1cbb663b916","last_reissued_at":"2026-05-18T03:40:04.188226Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T03:40:04.188226Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"The importance of anisotropic Coulomb interactions and exchange to the band gap and antiferromagnetism of \\beta-MnO2 from DFT+U","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.str-el","authors_text":"David A. Tompsett, Derek S. Middlemiss, M. Saiful Islam","submitted_at":"2012-11-23T14:46:28Z","abstract_excerpt":"First principles density functional theory (DFT) is used to investigate the electronic structure of \\beta-MnO2. From collinear spin polarized calculations we find that DFT+U_Eff predicts a gapless ferromagnet in contrast with experiment which indicates an insulating antiferromagnet. The inclusion of anisotropic Coulomb and exchange interactions in the DFT+U approach, defining U and J explicitly, corrects these errors and leads to an antiferromagnetic ground state with a fundamental gap of 0.8 eV consistent with low temperature experiments. To our knowledge, this work on \\beta-MnO2 represents t"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1211.5518","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"},"aliases":[{"alias_kind":"arxiv","alias_value":"1211.5518","created_at":"2026-05-18T03:40:04.188296+00:00"},{"alias_kind":"arxiv_version","alias_value":"1211.5518v1","created_at":"2026-05-18T03:40:04.188296+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1211.5518","created_at":"2026-05-18T03:40:04.188296+00:00"},{"alias_kind":"pith_short_12","alias_value":"LNZ634KGKQXG","created_at":"2026-05-18T12:27:14.488303+00:00"},{"alias_kind":"pith_short_16","alias_value":"LNZ634KGKQXG5Q3A","created_at":"2026-05-18T12:27:14.488303+00:00"},{"alias_kind":"pith_short_8","alias_value":"LNZ634KG","created_at":"2026-05-18T12:27:14.488303+00:00"}],"events":[],"event_summary":{},"paper_claims":[],"inbound_citations":{"count":0,"internal_anchor_count":0,"sample":[]},"formal_canon":{"evidence_count":0,"sample":[],"anchors":[]},"links":{"html":"https://pith.science/pith/LNZ634KGKQXG5Q3ABMSGF37NE3","json":"https://pith.science/pith/LNZ634KGKQXG5Q3ABMSGF37NE3.json","graph_json":"https://pith.science/api/pith-number/LNZ634KGKQXG5Q3ABMSGF37NE3/graph.json","events_json":"https://pith.science/api/pith-number/LNZ634KGKQXG5Q3ABMSGF37NE3/events.json","paper":"https://pith.science/paper/LNZ634KG"},"agent_actions":{"view_html":"https://pith.science/pith/LNZ634KGKQXG5Q3ABMSGF37NE3","download_json":"https://pith.science/pith/LNZ634KGKQXG5Q3ABMSGF37NE3.json","view_paper":"https://pith.science/paper/LNZ634KG","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=1211.5518&json=true","fetch_graph":"https://pith.science/api/pith-number/LNZ634KGKQXG5Q3ABMSGF37NE3/graph.json","fetch_events":"https://pith.science/api/pith-number/LNZ634KGKQXG5Q3ABMSGF37NE3/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/LNZ634KGKQXG5Q3ABMSGF37NE3/action/timestamp_anchor","attest_storage":"https://pith.science/pith/LNZ634KGKQXG5Q3ABMSGF37NE3/action/storage_attestation","attest_author":"https://pith.science/pith/LNZ634KGKQXG5Q3ABMSGF37NE3/action/author_attestation","sign_citation":"https://pith.science/pith/LNZ634KGKQXG5Q3ABMSGF37NE3/action/citation_signature","submit_replication":"https://pith.science/pith/LNZ634KGKQXG5Q3ABMSGF37NE3/action/replication_record"}},"created_at":"2026-05-18T03:40:04.188296+00:00","updated_at":"2026-05-18T03:40:04.188296+00:00"}