{"corpus_id":121793177,"paper_sha":"6e68b975ff691735f060622a4fd95be02a26129f","doi":"10.1103/PHYSREVB.58.7565","arxiv_id":null,"pmid":null,"pmcid":null,"mag_id":2018222553,"dblp_id":null,"acl_id":null,"title":"REAL-SPACE MULTIPLE-SCATTERING CALCULATION AND INTERPRETATION OF X-RAY-ABSORPTION NEAR-EDGE STRUCTURE","year":1998,"publication_date":"1998-09-15","venue":"","journal":{"name":"Physical Review B","pages":"7565-7576","volume":"58"},"journal_issn":null,"journal_title":null,"publication_types":[],"pubmed_pub_types":null,"s2_fields_of_study":["Physics","Chemistry"],"reference_count":0,"citation_count":3462,"influential_citation_count":73,"is_open_access":false,"arxiv_categories":null,"arxiv_license":null,"arxiv_journal_ref":null,"mesh_headings":null,"chemicals":null,"comments_corrections":null,"source_flags":1,"s2_open_access_pdf_url":null,"s2_open_access_landing_url":null,"s2_open_access_license":null,"s2_open_access_status":null,"pmc_open_access_pdf_url":null,"pmc_open_access_landing_url":null,"pmc_open_access_license":null,"pmc_open_access_status":null,"unpaywall_open_access_pdf_url":null,"unpaywall_open_access_landing_url":null,"unpaywall_open_access_license":null,"unpaywall_open_access_status":null,"abstract":"A self-consistent real-space multiple-scattering (RSMS) approach for calculations of x-ray-absorption near-edge structure (XANES) is presented and implemented in an ab initio code applicable to arbitrary aperiodic or periodic systems. This approach yields a quantitative interpretation of XANES based on simultaneous, self-consistent-field (SCF) calculations of local electronic structure and x-ray absorption spectra, which include full multiple scattering from atoms within a small cluster and the contributions of high-order MS from scatterers outside that cluster. In addition, the code includes a SCF estimate of the Fermi energy and an account of orbital occupancy and charge transfer. We also present a qualitative, scattering-theoretic interpretation of XANES. Sample applications are presented for cubic BN, ${\\mathrm{UF}}_{6},$ Pu hydrates, and distorted ${\\mathrm{PbTiO}}_{3}.$ Limitations and various extensions are also discussed.","claims":[{"public_id":"cl_f1367d631cae3b00034d9597e6fb30ad","status":"active","text":"A qualitative scattering-theoretic interpretation of XANES is also presented.","confidence":0.9,"contributors":[{"id":391,"public_id":"x53qfq3ny9","public_label":"kafkapple (x53qfq3ny9)","roles":["extraction"],"url":"https://sah.borca.ai/u/x53qfq3ny9"},{"id":2,"public_id":"4715169a40","public_label":"AK (4715169a40)","roles":["review"],"url":"https://sah.borca.ai/u/4715169a40"},{"id":35,"public_id":"b2adb6bfad","public_label":"Anonymous (b2adb6bfad)","roles":["review"],"url":"https://sah.borca.ai/u/b2adb6bfad"}],"url":"https://sah.borca.ai/claims/cl_f1367d631cae3b00034d9597e6fb30ad"},{"public_id":"cl_58f857e6eb353d70fba87f99fc9f8153","status":"active","text":"A self-consistent real-space multiple-scattering approach for x-ray-absorption near-edge structure is presented and implemented in an ab initio code.","confidence":0.98,"contributors":[{"id":391,"public_id":"x53qfq3ny9","public_label":"kafkapple (x53qfq3ny9)","roles":["extraction"],"url":"https://sah.borca.ai/u/x53qfq3ny9"},{"id":2,"public_id":"4715169a40","public_label":"AK (4715169a40)","roles":["review"],"url":"https://sah.borca.ai/u/4715169a40"},{"id":35,"public_id":"b2adb6bfad","public_label":"Anonymous (b2adb6bfad)","roles":["review"],"url":"https://sah.borca.ai/u/b2adb6bfad"}],"url":"https://sah.borca.ai/claims/cl_58f857e6eb353d70fba87f99fc9f8153"},{"public_id":"cl_3caf4ed06196f0109746626cc96046f0","status":"active","text":"Simultaneous self-consistent-field calculations of local electronic structure and x-ray absorption spectra provide a quantitative interpretation of XANES that includes full multiple scattering from atoms in a small cluster and high-order multiple scattering from scatterers outside that cluster.","confidence":0.96,"contributors":[{"id":391,"public_id":"x53qfq3ny9","public_label":"kafkapple (x53qfq3ny9)","roles":["extraction"],"url":"https://sah.borca.ai/u/x53qfq3ny9"},{"id":2,"public_id":"4715169a40","public_label":"AK (4715169a40)","roles":["review"],"url":"https://sah.borca.ai/u/4715169a40"},{"id":35,"public_id":"b2adb6bfad","public_label":"Anonymous (b2adb6bfad)","roles":["review"],"url":"https://sah.borca.ai/u/b2adb6bfad"}],"url":"https://sah.borca.ai/claims/cl_3caf4ed06196f0109746626cc96046f0"},{"public_id":"cl_a6e257f4d809450ebdbc9098c7cea638","status":"active","text":"The code includes a self-consistent-field estimate of the Fermi energy and accounts for orbital occupancy and charge transfer.","confidence":0.93,"contributors":[{"id":391,"public_id":"x53qfq3ny9","public_label":"kafkapple (x53qfq3ny9)","roles":["extraction"],"url":"https://sah.borca.ai/u/x53qfq3ny9"},{"id":2,"public_id":"4715169a40","public_label":"AK (4715169a40)","roles":["review"],"url":"https://sah.borca.ai/u/4715169a40"},{"id":35,"public_id":"b2adb6bfad","public_label":"Anonymous (b2adb6bfad)","roles":["review"],"url":"https://sah.borca.ai/u/b2adb6bfad"}],"url":"https://sah.borca.ai/claims/cl_a6e257f4d809450ebdbc9098c7cea638"}],"concepts":[{"public_id":"co_02bc54d9237a937916e578b4bd431209","status":"active","name":"x-ray-absorption near-edge structure (XANES)","description":"The x-ray absorption region near an absorption edge that is being calculated and interpreted.","types":["phenomenon"],"aliases":["XANES"],"contributors":[{"id":391,"public_id":"x53qfq3ny9","public_label":"kafkapple (x53qfq3ny9)","roles":["extraction"],"url":"https://sah.borca.ai/u/x53qfq3ny9"},{"id":2,"public_id":"4715169a40","public_label":"AK (4715169a40)","roles":["review"],"url":"https://sah.borca.ai/u/4715169a40"},{"id":35,"public_id":"b2adb6bfad","public_label":"Anonymous (b2adb6bfad)","roles":["review"],"url":"https://sah.borca.ai/u/b2adb6bfad"}],"url":"https://sah.borca.ai/concepts/co_02bc54d9237a937916e578b4bd431209"},{"public_id":"co_1f2d38d6e3b2f779b424075c9d22adaa","status":"active","name":"self-consistent-field (SCF) calculations","description":"Iterative calculations that self-consistently determine the electronic structure and related spectra.","types":["method"],"aliases":["SCF calculations"],"contributors":[{"id":391,"public_id":"x53qfq3ny9","public_label":"kafkapple (x53qfq3ny9)","roles":["extraction"],"url":"https://sah.borca.ai/u/x53qfq3ny9"},{"id":2,"public_id":"4715169a40","public_label":"AK (4715169a40)","roles":["review"],"url":"https://sah.borca.ai/u/4715169a40"},{"id":35,"public_id":"b2adb6bfad","public_label":"Anonymous (b2adb6bfad)","roles":["review"],"url":"https://sah.borca.ai/u/b2adb6bfad"}],"url":"https://sah.borca.ai/concepts/co_1f2d38d6e3b2f779b424075c9d22adaa"},{"public_id":"co_3acf7fb696b91059d81222cc711e9914","status":"active","name":"multiple scattering","description":"The scattering of the excited photoelectron from surrounding atoms that shapes the near-edge signal.","types":["phenomenon"],"aliases":[],"contributors":[{"id":391,"public_id":"x53qfq3ny9","public_label":"kafkapple (x53qfq3ny9)","roles":["extraction"],"url":"https://sah.borca.ai/u/x53qfq3ny9"},{"id":2,"public_id":"4715169a40","public_label":"AK (4715169a40)","roles":["review"],"url":"https://sah.borca.ai/u/4715169a40"},{"id":35,"public_id":"b2adb6bfad","public_label":"Anonymous (b2adb6bfad)","roles":["review"],"url":"https://sah.borca.ai/u/b2adb6bfad"}],"url":"https://sah.borca.ai/concepts/co_3acf7fb696b91059d81222cc711e9914"},{"public_id":"co_49d1d26a98c463e81c7041edb6e48f13","status":"active","name":"charge transfer","description":"The redistribution of electronic charge included in the self-consistent description.","types":["process"],"aliases":[],"contributors":[{"id":391,"public_id":"x53qfq3ny9","public_label":"kafkapple (x53qfq3ny9)","roles":["extraction"],"url":"https://sah.borca.ai/u/x53qfq3ny9"},{"id":2,"public_id":"4715169a40","public_label":"AK (4715169a40)","roles":["review"],"url":"https://sah.borca.ai/u/4715169a40"},{"id":35,"public_id":"b2adb6bfad","public_label":"Anonymous (b2adb6bfad)","roles":["review"],"url":"https://sah.borca.ai/u/b2adb6bfad"}],"url":"https://sah.borca.ai/concepts/co_49d1d26a98c463e81c7041edb6e48f13"},{"public_id":"co_6fc610c4a61a88fe154a012bd9a149bf","status":"active","name":"real-space multiple-scattering (RSMS) approach","description":"A real-space multiple-scattering method used here to compute x-ray-absorption near-edge structure.","types":["method"],"aliases":["RSMS approach"],"contributors":[{"id":391,"public_id":"x53qfq3ny9","public_label":"kafkapple (x53qfq3ny9)","roles":["extraction"],"url":"https://sah.borca.ai/u/x53qfq3ny9"},{"id":2,"public_id":"4715169a40","public_label":"AK (4715169a40)","roles":["review"],"url":"https://sah.borca.ai/u/4715169a40"},{"id":35,"public_id":"b2adb6bfad","public_label":"Anonymous (b2adb6bfad)","roles":["review"],"url":"https://sah.borca.ai/u/b2adb6bfad"}],"url":"https://sah.borca.ai/concepts/co_6fc610c4a61a88fe154a012bd9a149bf"},{"public_id":"co_7c6eefbcdf62c8bfa8cd4c9a5db2e072","status":"active","name":"scattering-theoretic interpretation","description":"A conceptual interpretation of XANES based on scattering theory.","types":["interpretation"],"aliases":[],"contributors":[{"id":391,"public_id":"x53qfq3ny9","public_label":"kafkapple (x53qfq3ny9)","roles":["extraction"],"url":"https://sah.borca.ai/u/x53qfq3ny9"},{"id":2,"public_id":"4715169a40","public_label":"AK (4715169a40)","roles":["review"],"url":"https://sah.borca.ai/u/4715169a40"},{"id":35,"public_id":"b2adb6bfad","public_label":"Anonymous (b2adb6bfad)","roles":["review"],"url":"https://sah.borca.ai/u/b2adb6bfad"}],"url":"https://sah.borca.ai/concepts/co_7c6eefbcdf62c8bfa8cd4c9a5db2e072"},{"public_id":"co_82a45e338a577ce4dbfc96b3a02ecb7d","status":"active","name":"local electronic structure","description":"The electronic arrangement around the absorbing atom that is computed self-consistently.","types":["property"],"aliases":[],"contributors":[{"id":391,"public_id":"x53qfq3ny9","public_label":"kafkapple (x53qfq3ny9)","roles":["extraction"],"url":"https://sah.borca.ai/u/x53qfq3ny9"},{"id":2,"public_id":"4715169a40","public_label":"AK (4715169a40)","roles":["review"],"url":"https://sah.borca.ai/u/4715169a40"},{"id":35,"public_id":"b2adb6bfad","public_label":"Anonymous (b2adb6bfad)","roles":["review"],"url":"https://sah.borca.ai/u/b2adb6bfad"}],"url":"https://sah.borca.ai/concepts/co_82a45e338a577ce4dbfc96b3a02ecb7d"},{"public_id":"co_9628100b1a9c3327f3e2a0d394a7ea62","status":"active","name":"orbital occupancy","description":"The distribution of electrons among available orbitals in the calculation.","types":["property"],"aliases":[],"contributors":[{"id":391,"public_id":"x53qfq3ny9","public_label":"kafkapple (x53qfq3ny9)","roles":["extraction"],"url":"https://sah.borca.ai/u/x53qfq3ny9"},{"id":2,"public_id":"4715169a40","public_label":"AK (4715169a40)","roles":["review"],"url":"https://sah.borca.ai/u/4715169a40"},{"id":35,"public_id":"b2adb6bfad","public_label":"Anonymous (b2adb6bfad)","roles":["review"],"url":"https://sah.borca.ai/u/b2adb6bfad"}],"url":"https://sah.borca.ai/concepts/co_9628100b1a9c3327f3e2a0d394a7ea62"},{"public_id":"co_99f6ccad175052f2c0bff25bad13e2b1","status":"active","name":"Fermi energy","description":"The electronic energy level estimated self-consistently in the code.","types":["quantity"],"aliases":[],"contributors":[{"id":391,"public_id":"x53qfq3ny9","public_label":"kafkapple (x53qfq3ny9)","roles":["extraction"],"url":"https://sah.borca.ai/u/x53qfq3ny9"},{"id":2,"public_id":"4715169a40","public_label":"AK (4715169a40)","roles":["review"],"url":"https://sah.borca.ai/u/4715169a40"},{"id":35,"public_id":"b2adb6bfad","public_label":"Anonymous (b2adb6bfad)","roles":["review"],"url":"https://sah.borca.ai/u/b2adb6bfad"}],"url":"https://sah.borca.ai/concepts/co_99f6ccad175052f2c0bff25bad13e2b1"},{"public_id":"co_b69944f18a49bd8c17a7243ca0b9ecea","status":"active","name":"x-ray absorption spectra","description":"The absorption spectra computed together with the local electronic structure.","types":["measurement"],"aliases":[],"contributors":[{"id":391,"public_id":"x53qfq3ny9","public_label":"kafkapple (x53qfq3ny9)","roles":["extraction"],"url":"https://sah.borca.ai/u/x53qfq3ny9"},{"id":2,"public_id":"4715169a40","public_label":"AK (4715169a40)","roles":["review"],"url":"https://sah.borca.ai/u/4715169a40"},{"id":35,"public_id":"b2adb6bfad","public_label":"Anonymous (b2adb6bfad)","roles":["review"],"url":"https://sah.borca.ai/u/b2adb6bfad"}],"url":"https://sah.borca.ai/concepts/co_b69944f18a49bd8c17a7243ca0b9ecea"},{"public_id":"co_c5d3774aee4be013d7c90802831a934e","status":"active","name":"ab initio code","description":"An ab initio software implementation of the RSMS method for XANES calculations.","types":["software"],"aliases":[],"contributors":[{"id":391,"public_id":"x53qfq3ny9","public_label":"kafkapple (x53qfq3ny9)","roles":["extraction"],"url":"https://sah.borca.ai/u/x53qfq3ny9"},{"id":2,"public_id":"4715169a40","public_label":"AK (4715169a40)","roles":["review"],"url":"https://sah.borca.ai/u/4715169a40"},{"id":35,"public_id":"b2adb6bfad","public_label":"Anonymous (b2adb6bfad)","roles":["review"],"url":"https://sah.borca.ai/u/b2adb6bfad"}],"url":"https://sah.borca.ai/concepts/co_c5d3774aee4be013d7c90802831a934e"}],"external_ids":{"DOI":"10.1103/PHYSREVB.58.7565","ArXiv":null,"PubMed":null,"PubMedCentral":null,"MAG":2018222553,"DBLP":null,"ACL":null},"open_access":{"is_open_access":false,"pdf_url":null,"landing_url":"https://sah.borca.ai/papers/121793177","source":null,"pdf_url_source":null,"license":null,"reason":"pdf_url_not_indexed"},"reference_availability":{"status":"unknown","references_indexed":false,"full_text_available":false,"full_text_source":null,"count_basis":"semantic_scholar_metadata","extraction_status":"not_applicable","reason":null},"source":{"provider":"episteme2","base_corpus":"semantic_scholar_dump","freshness_mode":"unknown","basis":["semantic_scholar_metadata","postgres_metadata"],"limits":["paper metadata is based on indexed upstream scholarly datasets","claims and concepts are available only for extracted papers","absence of claims or concepts means no extracted graph data is available in this response"],"status":"available","degraded":false,"degraded_reasons":[],"diagnostics":{"status":"available","degraded":false,"degraded_reasons":[],"metadata_status":"available","graph_status":"available","abstract_status":"available"},"source_flags":1},"paper_id":630674,"paper_uid":"6c742987-bc34-4160-a559-5093ec52deaf","canonical_identity":{"paper_id":630674,"paper_uid":"6c742987-bc34-4160-a559-5093ec52deaf","identity_status":"available","lookup_basis":"semantic_scholar_external_id","compatibility_path":"corpus_id"},"url":"https://sah.borca.ai/papers/121793177"}