{"id":"https://openalex.org/W2017645992","doi":"https://doi.org/10.1103/physrevb.76.014301","title":"Theoretical x-ray absorption Debye-Waller factors","display_name":"Theoretical x-ray absorption Debye-Waller factors","publication_year":2007,"publication_date":"2007-07-05","ids":{"openalex":"https://openalex.org/W2017645992","doi":"https://doi.org/10.1103/physrevb.76.014301","mag":"2017645992"},"language":"en","primary_location":{"id":"doi:10.1103/physrevb.76.014301","doi":"https://doi.org/10.1103/physrevb.76.014301","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.76.014301","pdf_url":null,"source":{"id":"https://openalex.org/S6791298","display_name":"Physical Review B","issn_l":"1098-0121","issn":["1098-0121","1538-4489","1550-235X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","vabb-shw"],"host_organization":"https://openalex.org/P4310320261","host_organization_name":"American Physical Society","host_organization_lineage":["https://openalex.org/P4310320261"],"host_organization_lineage_names":["American Physical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review B","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["arxiv","crossref","datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/cond-mat/0702397","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5052269356","display_name":"Fernando D. Vila","orcid":"https://orcid.org/0000-0002-6508-4896","observed_orcids":["https://orcid.org/0000-0002-6508-4896"]},"institutions":[{"id":"https://openalex.org/I201448701","display_name":"University of Washington","ror":"https://ror.org/00cvxb145","country_code":"US","type":"education","lineage":["https://openalex.org/I201448701"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Fernando D. Vila","raw_affiliation_strings":["Department of Physics, University of Washington, Seattle, Washington 98195, USA","Department of Physics, University of Washington. Seattle, Washington 98195, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, University of Washington, Seattle, Washington 98195, USA","institution_ids":["https://openalex.org/I201448701"]},{"raw_affiliation_string":"Department of Physics, University of Washington. Seattle, Washington 98195, USA","institution_ids":["https://openalex.org/I201448701"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070251002","display_name":"John J. Rehr","orcid":"https://orcid.org/0000-0002-4411-3125","observed_orcids":["https://orcid.org/0000-0002-4411-3125"]},"institutions":[{"id":"https://openalex.org/I201448701","display_name":"University of Washington","ror":"https://ror.org/00cvxb145","country_code":"US","type":"education","lineage":["https://openalex.org/I201448701"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"J. J. Rehr","raw_affiliation_strings":["Department of Physics, University of Washington, Seattle, Washington 98195, USA","Department of Physics, University of Washington. Seattle, Washington 98195, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, University of Washington, Seattle, Washington 98195, USA","institution_ids":["https://openalex.org/I201448701"]},{"raw_affiliation_string":"Department of Physics, University of Washington. Seattle, Washington 98195, USA","institution_ids":["https://openalex.org/I201448701"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007577217","display_name":"H. Rossner","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I201448701","display_name":"University of Washington","ror":"https://ror.org/00cvxb145","country_code":"US","type":"education","lineage":["https://openalex.org/I201448701"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"H. H. Rossner","raw_affiliation_strings":["Department of Physics, University of Washington, Seattle, Washington 98195, USA","Hahn-Meitner-Institut Berlin, Glienicker Strasse 100, D-14109 Berlin, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, University of Washington, Seattle, Washington 98195, USA","institution_ids":["https://openalex.org/I201448701"]},{"raw_affiliation_string":"Hahn-Meitner-Institut Berlin, Glienicker Strasse 100, D-14109 Berlin, Germany","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5111391744","display_name":"H. J. Krappe","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I201448701","display_name":"University of Washington","ror":"https://ror.org/00cvxb145","country_code":"US","type":"education","lineage":["https://openalex.org/I201448701"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"H. J. Krappe","raw_affiliation_strings":["Department of Physics, University of Washington, Seattle, Washington 98195, USA","Hahn-Meitner-Institut Berlin, Glienicker Strasse 100, D-14109 Berlin, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, University of Washington, Seattle, Washington 98195, USA","institution_ids":["https://openalex.org/I201448701"]},{"raw_affiliation_string":"Hahn-Meitner-Institut Berlin, Glienicker Strasse 100, D-14109 Berlin, Germany","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I201448701"],"apc_list":{"value":2675,"currency":"USD","value_usd":2675},"apc_paid":null,"fwci":8.1711,"has_fulltext":false,"cited_by_count":147,"citation_normalized_percentile":{"value":0.97836458,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":99},"biblio":{"volume":"76","issue":"1","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11733","display_name":"X-ray Spectroscopy and Fluorescence Analysis","score":0.7567999958992004,"subfield":{"id":"https://openalex.org/subfields/3108","display_name":"Radiation"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11733","display_name":"X-ray Spectroscopy and Fluorescence Analysis","score":0.7567999958992004,"subfield":{"id":"https://openalex.org/subfields/3108","display_name":"Radiation"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12613","display_name":"X-ray Diffraction in Crystallography","score":0.11020000278949738,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.0340999998152256,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/debye-waller-factor","display_name":"Debye-Waller factor","score":0.9670000076293945},{"id":"https://openalex.org/keywords/x-ray-absorption-spectra","display_name":"X-ray absorption spectra","score":0.8690000176429749},{"id":"https://openalex.org/keywords/cumulant-expansion","display_name":"cumulant expansion","score":0.8629999756813049},{"id":"https://openalex.org/keywords/thermal-expansion","display_name":"thermal expansion","score":0.7509999871253967},{"id":"https://openalex.org/keywords/mean-square-relative-displacement","display_name":"mean square relative displacement","score":0.6499999761581421},{"id":"https://openalex.org/keywords/dynamical-matrix","display_name":"dynamical matrix","score":0.6190000176429749},{"id":"https://openalex.org/keywords/quasi-harmonic-approximation","display_name":"quasi-harmonic approximation","score":0.9860000014305115},{"id":"https://openalex.org/keywords/anharmonicity","display_name":"anharmonicity","score":0.9269999861717224},{"id":"https://openalex.org/keywords/lattice-parameters","display_name":"lattice parameters","score":0.6240000128746033},{"id":"https://openalex.org/keywords/exchange-correlation-potential","display_name":"exchange-correlation potential","score":0.9129999876022339},{"id":"https://openalex.org/keywords/local-density-approximation","display_name":"local density approximation","score":0.9430000185966492},{"id":"https://openalex.org/keywords/neutron-scattering","display_name":"neutron scattering","score":0.5609999895095825}],"concepts":[{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.6243273019790649},{"id":"https://openalex.org/C40899509","wikidata":"https://www.wikidata.org/wiki/Q40603","display_name":"Debye","level":2,"score":0.6182896494865417},{"id":"https://openalex.org/C147724859","wikidata":"https://www.wikidata.org/wiki/Q545228","display_name":"Anharmonicity","level":2,"score":0.5971234440803528},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.397115021944046},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.38322556018829346}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1103/physrevb.76.014301","doi":"https://doi.org/10.1103/physrevb.76.014301","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.76.014301","pdf_url":null,"source":{"id":"https://openalex.org/S6791298","display_name":"Physical Review B","issn_l":"1098-0121","issn":["1098-0121","1538-4489","1550-235X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","vabb-shw"],"host_organization":"https://openalex.org/P4310320261","host_organization_name":"American Physical Society","host_organization_lineage":["https://openalex.org/P4310320261"],"host_organization_lineage_names":["American Physical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review B","raw_type":"journal-article"},{"id":"pmh:oai:arXiv.org:cond-mat/0702397","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/cond-mat/0702397","pdf_url":"https://arxiv.org/pdf/cond-mat/0702397","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"pmh:oai:helmholtz.HZB:18458","doi":null,"is_oa":false,"landing_page_url":"https://www.helmholtz-berlin.de/pubbin/oai_publication?VT=1&ID=18458","pdf_url":null,"source":{"id":"https://openalex.org/S4306402598","display_name":"HZB Repository (Helmholtz-Zentrum Berlin f\u00fcr Materialien und Energie GmbH (HZB))","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I3018134672","host_organization_name":"Helmholtz Munich","host_organization_lineage":["https://openalex.org/I3018134672"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Physical Review B 76 2007 , p. 014301 1 11","raw_type":"info:eu-repo/semantics/article"},{"id":"doi:10.48550/arxiv.cond-mat/0702397","doi":"https://doi.org/10.48550/arxiv.cond-mat/0702397","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.cond-mat/0702397","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:cond-mat/0702397","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/cond-mat/0702397","pdf_url":"https://arxiv.org/pdf/cond-mat/0702397","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"sustainable_development_goals":[],"sustainable_development_goals_aurora":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":32,"referenced_works":["https://openalex.org/W1550186202","https://openalex.org/W1568216123","https://openalex.org/W1970466151","https://openalex.org/W1981368803","https://openalex.org/W1986293413","https://openalex.org/W1993025209","https://openalex.org/W2002484561","https://openalex.org/W2006274839","https://openalex.org/W2010999364","https://openalex.org/W2011456818","https://openalex.org/W2018496261","https://openalex.org/W2031563692","https://openalex.org/W2032719166","https://openalex.org/W2033810988","https://openalex.org/W2035223648","https://openalex.org/W2037756589","https://openalex.org/W2044755261","https://openalex.org/W2049079467","https://openalex.org/W2049662606","https://openalex.org/W2054424377","https://openalex.org/W2056221802","https://openalex.org/W2058226454","https://openalex.org/W2064807075","https://openalex.org/W2067328332","https://openalex.org/W2068061359","https://openalex.org/W2078000104","https://openalex.org/W2078330402","https://openalex.org/W2078966003","https://openalex.org/W2094836684","https://openalex.org/W2103230617","https://openalex.org/W3151941575","https://openalex.org/W4230357566"],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W2935759653","https://openalex.org/W3105167352","https://openalex.org/W54078636","https://openalex.org/W2954470139","https://openalex.org/W1501425562","https://openalex.org/W2902782467","https://openalex.org/W3084825885","https://openalex.org/W2765195097","https://openalex.org/W2335366729"],"abstract_inverted_index":{"An":[0],"approach":[1],"is":[2,75],"presented":[3,162],"for":[4,35,60,92,157,163],"theoretical":[5],"calculations":[6,81],"of":[7,24,49,67,82,101,125],"the":[8,25,36,41,47,50,68,83,97,102,105,108,116,123,141,158],"Debye-Waller":[9,58],"factors":[10,19,59],"in":[11,22,65,104,115],"x-ray":[12,61],"absorption":[13],"and":[14,46,62,120,145,166,170,174,183],"related":[15],"spectra.":[16],"These":[17],"damping":[18],"are":[20,110,161],"represented":[21],"terms":[23,66],"cumulant":[26],"expansion":[27,39],"up":[28],"to":[29,113,122,130,186],"third":[30],"order.":[31],"They":[32],"account":[33],"respectively":[34],"net":[37],"thermal":[38],"${\\ensuremath{\\sigma}}^{(1)}(T)$,":[40],"mean-square":[42,69],"relative":[43],"displacements":[44],"${\\ensuremath{\\sigma}}^{2}(T)$,":[45],"asymmetry":[48],"pair":[51],"distribution":[52],"function":[53],"${\\ensuremath{\\sigma}}^{(3)}(T)$.":[54],"Similarly,":[55],"we":[56,134],"obtain":[57,179],"neutron":[63],"scattering":[64],"vibrational":[70],"amplitudes":[71],"${u}^{2}(T)$.":[72],"Our":[73],"method":[74],"based":[76,139,148],"on":[77,140,149],"density":[78,143],"functional":[79],"theory":[80],"dynamical":[84],"matrix,":[85],"together":[86],"with":[87,168,171],"an":[88],"efficient":[89],"Lanczos":[90],"algorithm":[91],"projected":[93],"phonon":[94],"spectra":[95],"within":[96],"quasiharmonic":[98],"approximation.":[99,154],"Because":[100],"anharmonicity":[103],"interatomic":[106],"forces,":[107],"results":[109,156],"highly":[111],"sensitive":[112],"variations":[114],"equilibrium":[117],"lattice":[118],"constants,":[119],"hence":[121],"choice":[124],"exchange-correlation":[126],"potential.":[127],"In":[128],"order":[129],"treat":[131],"this":[132],"sensitivity,":[133],"introduce":[135],"two":[136],"prescriptions:":[137],"one":[138],"local":[142],"approximation,":[144],"a":[146,150],"second":[147],"modified":[151],"generalized":[152],"gradient":[153],"Illustrative":[155],"leading":[159],"cumulants":[160],"several":[164],"materials":[165],"compared":[167],"experiment":[169],"correlated":[172],"Einstein":[173],"Debye":[175],"models.":[176],"We":[177],"also":[178],"Born-von":[180],"Karman":[181],"parameters":[182],"corrections":[184],"due":[185],"perpendicular":[187],"vibrations.":[188]},"counts_by_year":[{"year":2026,"cited_by_count":7},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":10},{"year":2023,"cited_by_count":6},{"year":2022,"cited_by_count":14},{"year":2021,"cited_by_count":13},{"year":2020,"cited_by_count":8},{"year":2019,"cited_by_count":10},{"year":2018,"cited_by_count":8},{"year":2017,"cited_by_count":8},{"year":2016,"cited_by_count":9},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":8},{"year":2013,"cited_by_count":4},{"year":2012,"cited_by_count":5}],"updated_date":"2026-10-12T09:40:04.860316","created_date":"2025-10-10T00:00:00"}