{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2020:R4JIDLOQ44C73K7RKDZWHFVBV3","short_pith_number":"pith:R4JIDLOQ","schema_version":"1.0","canonical_sha256":"8f1281add0e705fdabf150f36396a1aec3c56d71e82baf2d59b3a34333d3a611","source":{"kind":"arxiv","id":"2011.03269","version":1},"attestation_state":"computed","paper":{"title":"The color center singlet state of oxygen vacancies in TiO$_2$","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.comp-ph"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Ali Alavi, Angelos Michaelides, Denis Usvyat, Ji Chen, Nikolay A. Bogdanov, Wei Fang","submitted_at":"2020-11-06T10:27:52Z","abstract_excerpt":"Oxygen vacancies are ubiquitous in TiO$_2$ and play key roles in catalysis and magnetism applications.Despite being extensively investigated, the electronic structure of oxygen vacancies in TiO$_2$ remains controversial both experimentally and theoretically.Here we report a study of a neutral oxygen vacancy in TiO$_2$ using state-of-the-art quantum chemical electronic structure methods.We find that the ground state is a color center singlet state in both the rutile and the anatase phase of TiO$_2$. Specifically, embedded CCSD(T) calculations find, for an oxygen vacancy in rutile, that the lowe"},"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":"2011.03269","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2020-11-06T10:27:52Z","cross_cats_sorted":["physics.comp-ph"],"title_canon_sha256":"38dfd75d8a46721ad2f94252dd5995c2573f159f31b5fc518ef21d00fd4f555f","abstract_canon_sha256":"810e240a4ca7c2600ed4856d1220c65fd725f5f500a87e2fd618aa9cda559053"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T02:12:11.609185Z","signature_b64":"wizQLykHdqbtkL+7SWsowE1+AnEEvb0A5qALrbK5L4nQaM0etvk4RwRk+TDQpwlZD+RYnvngef8VFCWX7wgIDg==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"8f1281add0e705fdabf150f36396a1aec3c56d71e82baf2d59b3a34333d3a611","last_reissued_at":"2026-07-05T02:12:11.608669Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T02:12:11.608669Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"The color center singlet state of oxygen vacancies in TiO$_2$","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.comp-ph"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Ali Alavi, Angelos Michaelides, Denis Usvyat, Ji Chen, Nikolay A. Bogdanov, Wei Fang","submitted_at":"2020-11-06T10:27:52Z","abstract_excerpt":"Oxygen vacancies are ubiquitous in TiO$_2$ and play key roles in catalysis and magnetism applications.Despite being extensively investigated, the electronic structure of oxygen vacancies in TiO$_2$ remains controversial both experimentally and theoretically.Here we report a study of a neutral oxygen vacancy in TiO$_2$ using state-of-the-art quantum chemical electronic structure methods.We find that the ground state is a color center singlet state in both the rutile and the anatase phase of TiO$_2$. Specifically, embedded CCSD(T) calculations find, for an oxygen vacancy in rutile, that the lowe"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2011.03269","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/2011.03269/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"},"aliases":[{"alias_kind":"arxiv","alias_value":"2011.03269","created_at":"2026-07-05T02:12:11.608734+00:00"},{"alias_kind":"arxiv_version","alias_value":"2011.03269v1","created_at":"2026-07-05T02:12:11.608734+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2011.03269","created_at":"2026-07-05T02:12:11.608734+00:00"},{"alias_kind":"pith_short_12","alias_value":"R4JIDLOQ44C7","created_at":"2026-07-05T02:12:11.608734+00:00"},{"alias_kind":"pith_short_16","alias_value":"R4JIDLOQ44C73K7R","created_at":"2026-07-05T02:12:11.608734+00:00"},{"alias_kind":"pith_short_8","alias_value":"R4JIDLOQ","created_at":"2026-07-05T02:12:11.608734+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/R4JIDLOQ44C73K7RKDZWHFVBV3","json":"https://pith.science/pith/R4JIDLOQ44C73K7RKDZWHFVBV3.json","graph_json":"https://pith.science/api/pith-number/R4JIDLOQ44C73K7RKDZWHFVBV3/graph.json","events_json":"https://pith.science/api/pith-number/R4JIDLOQ44C73K7RKDZWHFVBV3/events.json","paper":"https://pith.science/paper/R4JIDLOQ"},"agent_actions":{"view_html":"https://pith.science/pith/R4JIDLOQ44C73K7RKDZWHFVBV3","download_json":"https://pith.science/pith/R4JIDLOQ44C73K7RKDZWHFVBV3.json","view_paper":"https://pith.science/paper/R4JIDLOQ","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=2011.03269&json=true","fetch_graph":"https://pith.science/api/pith-number/R4JIDLOQ44C73K7RKDZWHFVBV3/graph.json","fetch_events":"https://pith.science/api/pith-number/R4JIDLOQ44C73K7RKDZWHFVBV3/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/R4JIDLOQ44C73K7RKDZWHFVBV3/action/timestamp_anchor","attest_storage":"https://pith.science/pith/R4JIDLOQ44C73K7RKDZWHFVBV3/action/storage_attestation","attest_author":"https://pith.science/pith/R4JIDLOQ44C73K7RKDZWHFVBV3/action/author_attestation","sign_citation":"https://pith.science/pith/R4JIDLOQ44C73K7RKDZWHFVBV3/action/citation_signature","submit_replication":"https://pith.science/pith/R4JIDLOQ44C73K7RKDZWHFVBV3/action/replication_record"}},"created_at":"2026-07-05T02:12:11.608734+00:00","updated_at":"2026-07-05T02:12:11.608734+00:00"}