{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2005:HP7WS32SMJQ3BRA2MZXL6PPV46","short_pith_number":"pith:HP7WS32S","schema_version":"1.0","canonical_sha256":"3bff696f526261b0c41a666ebf3df5e78d004df45903851c13590526a33a47d8","source":{"kind":"arxiv","id":"cond-mat/0503074","version":1},"attestation_state":"computed","paper":{"title":"The Schottky defect formation energy in MgO calculated by diffusion Monte Carlo","license":"","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"D. Alf\\`e, M. J. Gillan","submitted_at":"2005-03-03T16:04:29Z","abstract_excerpt":"The energetics of point defects in oxide materials plays a major role in determining their high-temperature properties, but experimental measurements are difficult, and calculations based on density functional theory (DFT) are not necessarily reliable. We report quantum Monte Carlo (QMC) calculations of the formation energy $E_{\\rm S}$ of Schottky defects in MgO, which demonstrate the feasibility of using this approach to overcome the deficiencies of DFT. In order to investigate system-size errors, we also report DFT calculations of $E_{\\rm S}$ on repeating cells of up to $\\sim 1000$ atoms, wh"},"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":"cond-mat/0503074","kind":"arxiv","version":1},"metadata":{"license":"","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2005-03-03T16:04:29Z","cross_cats_sorted":[],"title_canon_sha256":"0590275e5f44522d7e1d6fd8925ae3ec5ad5410f5a1895446b052da7b8972960","abstract_canon_sha256":"16a2ac1d1db99f2e0ed671dabfee0f0e5731857d10f0f47112dbbb5e4880264d"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T01:08:58.556670Z","signature_b64":"cwlrEuj3nec9P2dK9SutWb0GapSMzDxuzPecn1YhxbZldxrlJDEeV91HdJazJ5hJBM6xajKoJ7y2worIVzIfAQ==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"3bff696f526261b0c41a666ebf3df5e78d004df45903851c13590526a33a47d8","last_reissued_at":"2026-05-18T01:08:58.556114Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T01:08:58.556114Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"The Schottky defect formation energy in MgO calculated by diffusion Monte Carlo","license":"","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"D. Alf\\`e, M. J. Gillan","submitted_at":"2005-03-03T16:04:29Z","abstract_excerpt":"The energetics of point defects in oxide materials plays a major role in determining their high-temperature properties, but experimental measurements are difficult, and calculations based on density functional theory (DFT) are not necessarily reliable. We report quantum Monte Carlo (QMC) calculations of the formation energy $E_{\\rm S}$ of Schottky defects in MgO, which demonstrate the feasibility of using this approach to overcome the deficiencies of DFT. In order to investigate system-size errors, we also report DFT calculations of $E_{\\rm S}$ on repeating cells of up to $\\sim 1000$ atoms, wh"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"cond-mat/0503074","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":"cond-mat/0503074","created_at":"2026-05-18T01:08:58.556193+00:00"},{"alias_kind":"arxiv_version","alias_value":"cond-mat/0503074v1","created_at":"2026-05-18T01:08:58.556193+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.cond-mat/0503074","created_at":"2026-05-18T01:08:58.556193+00:00"},{"alias_kind":"pith_short_12","alias_value":"HP7WS32SMJQ3","created_at":"2026-05-18T12:25:53.335082+00:00"},{"alias_kind":"pith_short_16","alias_value":"HP7WS32SMJQ3BRA2","created_at":"2026-05-18T12:25:53.335082+00:00"},{"alias_kind":"pith_short_8","alias_value":"HP7WS32S","created_at":"2026-05-18T12:25:53.335082+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/HP7WS32SMJQ3BRA2MZXL6PPV46","json":"https://pith.science/pith/HP7WS32SMJQ3BRA2MZXL6PPV46.json","graph_json":"https://pith.science/api/pith-number/HP7WS32SMJQ3BRA2MZXL6PPV46/graph.json","events_json":"https://pith.science/api/pith-number/HP7WS32SMJQ3BRA2MZXL6PPV46/events.json","paper":"https://pith.science/paper/HP7WS32S"},"agent_actions":{"view_html":"https://pith.science/pith/HP7WS32SMJQ3BRA2MZXL6PPV46","download_json":"https://pith.science/pith/HP7WS32SMJQ3BRA2MZXL6PPV46.json","view_paper":"https://pith.science/paper/HP7WS32S","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=cond-mat/0503074&json=true","fetch_graph":"https://pith.science/api/pith-number/HP7WS32SMJQ3BRA2MZXL6PPV46/graph.json","fetch_events":"https://pith.science/api/pith-number/HP7WS32SMJQ3BRA2MZXL6PPV46/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/HP7WS32SMJQ3BRA2MZXL6PPV46/action/timestamp_anchor","attest_storage":"https://pith.science/pith/HP7WS32SMJQ3BRA2MZXL6PPV46/action/storage_attestation","attest_author":"https://pith.science/pith/HP7WS32SMJQ3BRA2MZXL6PPV46/action/author_attestation","sign_citation":"https://pith.science/pith/HP7WS32SMJQ3BRA2MZXL6PPV46/action/citation_signature","submit_replication":"https://pith.science/pith/HP7WS32SMJQ3BRA2MZXL6PPV46/action/replication_record"}},"created_at":"2026-05-18T01:08:58.556193+00:00","updated_at":"2026-05-18T01:08:58.556193+00:00"}