{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2018:7KV2KC2IADNS3FTOFXDRXFIHKI","short_pith_number":"pith:7KV2KC2I","schema_version":"1.0","canonical_sha256":"faaba50b4800db2d966e2dc71b950752240afb4c03a1eb8a543b2780c2a34abb","source":{"kind":"arxiv","id":"1807.04336","version":1},"attestation_state":"computed","paper":{"title":"Local atomic geometry and Ti 1s near-edge spectra in PbTiO$_3$ and SrTiO$_3$","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Bruce D. Ravel, Eric Cockayne, Eric L. Shirley, Joseph C. Woicik","submitted_at":"2018-07-11T20:10:48Z","abstract_excerpt":"We study Ti 1s near-edge spectroscopy in PbTiO$_3$ at various temperatures above and below its tetragonal-to-cubic phase transition, and in SrTiO$_3$ at room temperature. Ab initio molecular dynamics (AIMD) runs on 80-atom supercells are used to determine the average internal coordinates and their fluctuations. We determine that one vector local order parameter is the dominant contributor to changes in spectral features: the displacement of the Ti ion with respect to its axial O neighbors in each Cartesian direction, as these displacements enhance the cross section for transitions to E$_{\\rm g"},"verification_status":{"content_addressed":true,"pith_receipt":true,"author_attested":false,"weak_author_claims":0,"strong_author_claims":0,"externally_anchored":false,"storage_verified":false,"citation_signatures":0,"replication_records":0,"graph_snapshot":true,"references_resolved":false,"formal_links_present":false},"canonical_record":{"source":{"id":"1807.04336","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2018-07-11T20:10:48Z","cross_cats_sorted":[],"title_canon_sha256":"2c020d8686137c99bf172b61d3f06971aa893ef45a0f3bdfa900ec8225f79867","abstract_canon_sha256":"d8e83d80a12d46846fa0c72423ed38133b8df3aad258441d5e9d9aa86a10f149"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T00:08:53.763746Z","signature_b64":"NR/XNb9gw4/Kg55J/M042G5rDRr27lLTKHwBh7Ascq1SyJrxAHryQPBnXOXYob346aFNjSYTDYMynps17ITxAg==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"faaba50b4800db2d966e2dc71b950752240afb4c03a1eb8a543b2780c2a34abb","last_reissued_at":"2026-05-18T00:08:53.763048Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T00:08:53.763048Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"Local atomic geometry and Ti 1s near-edge spectra in PbTiO$_3$ and SrTiO$_3$","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Bruce D. Ravel, Eric Cockayne, Eric L. Shirley, Joseph C. Woicik","submitted_at":"2018-07-11T20:10:48Z","abstract_excerpt":"We study Ti 1s near-edge spectroscopy in PbTiO$_3$ at various temperatures above and below its tetragonal-to-cubic phase transition, and in SrTiO$_3$ at room temperature. Ab initio molecular dynamics (AIMD) runs on 80-atom supercells are used to determine the average internal coordinates and their fluctuations. We determine that one vector local order parameter is the dominant contributor to changes in spectral features: the displacement of the Ti ion with respect to its axial O neighbors in each Cartesian direction, as these displacements enhance the cross section for transitions to E$_{\\rm g"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1807.04336","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":"1807.04336","created_at":"2026-05-18T00:08:53.763165+00:00"},{"alias_kind":"arxiv_version","alias_value":"1807.04336v1","created_at":"2026-05-18T00:08:53.763165+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1807.04336","created_at":"2026-05-18T00:08:53.763165+00:00"},{"alias_kind":"pith_short_12","alias_value":"7KV2KC2IADNS","created_at":"2026-05-18T12:32:11.075285+00:00"},{"alias_kind":"pith_short_16","alias_value":"7KV2KC2IADNS3FTO","created_at":"2026-05-18T12:32:11.075285+00:00"},{"alias_kind":"pith_short_8","alias_value":"7KV2KC2I","created_at":"2026-05-18T12:32:11.075285+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/7KV2KC2IADNS3FTOFXDRXFIHKI","json":"https://pith.science/pith/7KV2KC2IADNS3FTOFXDRXFIHKI.json","graph_json":"https://pith.science/api/pith-number/7KV2KC2IADNS3FTOFXDRXFIHKI/graph.json","events_json":"https://pith.science/api/pith-number/7KV2KC2IADNS3FTOFXDRXFIHKI/events.json","paper":"https://pith.science/paper/7KV2KC2I"},"agent_actions":{"view_html":"https://pith.science/pith/7KV2KC2IADNS3FTOFXDRXFIHKI","download_json":"https://pith.science/pith/7KV2KC2IADNS3FTOFXDRXFIHKI.json","view_paper":"https://pith.science/paper/7KV2KC2I","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=1807.04336&json=true","fetch_graph":"https://pith.science/api/pith-number/7KV2KC2IADNS3FTOFXDRXFIHKI/graph.json","fetch_events":"https://pith.science/api/pith-number/7KV2KC2IADNS3FTOFXDRXFIHKI/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/7KV2KC2IADNS3FTOFXDRXFIHKI/action/timestamp_anchor","attest_storage":"https://pith.science/pith/7KV2KC2IADNS3FTOFXDRXFIHKI/action/storage_attestation","attest_author":"https://pith.science/pith/7KV2KC2IADNS3FTOFXDRXFIHKI/action/author_attestation","sign_citation":"https://pith.science/pith/7KV2KC2IADNS3FTOFXDRXFIHKI/action/citation_signature","submit_replication":"https://pith.science/pith/7KV2KC2IADNS3FTOFXDRXFIHKI/action/replication_record"}},"created_at":"2026-05-18T00:08:53.763165+00:00","updated_at":"2026-05-18T00:08:53.763165+00:00"}