FDMX: extended X-ray absorption fine structure calculations using the finite difference method.
Identifieur interne : 002165 ( PubMed/Curation ); précédent : 002164; suivant : 002166FDMX: extended X-ray absorption fine structure calculations using the finite difference method.
Auteurs : Jay D. Bourke [Australie] ; Christopher T. Chantler [Australie] ; Yves Joly [France]Source :
- Journal of synchrotron radiation [ 1600-5775 ] ; 2016.
Abstract
A new theoretical approach and computational package, FDMX, for general calculations of X-ray absorption fine structure (XAFS) over an extended energy range within a full-potential model is presented. The final-state photoelectron wavefunction is calculated over an energy-dependent spatial mesh, allowing for a complete representation of all scattering paths. The electronic potentials and corresponding wavefunctions are subject to constraints based on physicality and self-consistency, allowing for accurate absorption cross sections in the near-edge region, while higher-energy results are enabled by the implementation of effective Debye-Waller damping and new implementations of second-order lifetime broadening. These include inelastic photoelectron scattering and, for the first time, plasmon excitation coupling. This is the first full-potential package available that can calculate accurate XAFS spectra across a complete energy range within a single framework and without fitted parameters. Example spectra are provided for elemental Sn, rutile TiO2 and the FeO6 octahedron.
DOI: 10.1107/S1600577516001193
PubMed: 26917143
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Bourke</name><affiliation wicri:level="1"><nlm:affiliation>School of Physics, University of Melbourne, Australia.</nlm:affiliation><country xml:lang="fr">Australie</country><wicri:regionArea>School of Physics, University of Melbourne</wicri:regionArea></affiliation></author><author><name sortKey="Chantler, Christopher T" sort="Chantler, Christopher T" uniqKey="Chantler C" first="Christopher T" last="Chantler">Christopher T. Chantler</name><affiliation wicri:level="1"><nlm:affiliation>School of Physics, University of Melbourne, Australia.</nlm:affiliation><country xml:lang="fr">Australie</country><wicri:regionArea>School of Physics, University of Melbourne</wicri:regionArea></affiliation></author><author><name sortKey="Joly, Yves" sort="Joly, Yves" uniqKey="Joly Y" first="Yves" last="Joly">Yves Joly</name><affiliation wicri:level="1"><nlm:affiliation>Université Grenoble Alpes, Institut NÉEL, F-38042 Grenoble Cedex 9, France.</nlm:affiliation><country xml:lang="fr">France</country><wicri:regionArea>Université Grenoble Alpes, Institut NÉEL, F-38042 Grenoble Cedex 9</wicri:regionArea></affiliation></author></analytic><series><title level="j">Journal of synchrotron radiation</title><idno type="eISSN">1600-5775</idno><imprint><date when="2016" type="published">2016</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">A new theoretical approach and computational package, FDMX, for general calculations of X-ray absorption fine structure (XAFS) over an extended energy range within a full-potential model is presented. The final-state photoelectron wavefunction is calculated over an energy-dependent spatial mesh, allowing for a complete representation of all scattering paths. The electronic potentials and corresponding wavefunctions are subject to constraints based on physicality and self-consistency, allowing for accurate absorption cross sections in the near-edge region, while higher-energy results are enabled by the implementation of effective Debye-Waller damping and new implementations of second-order lifetime broadening. These include inelastic photoelectron scattering and, for the first time, plasmon excitation coupling. This is the first full-potential package available that can calculate accurate XAFS spectra across a complete energy range within a single framework and without fitted parameters. Example spectra are provided for elemental Sn, rutile TiO2 and the FeO6 octahedron.</div></front></TEI><pubmed><MedlineCitation Status="PubMed-not-MEDLINE" Owner="NLM"><PMID Version="1">26917143</PMID><DateCreated><Year>2016</Year><Month>02</Month><Day>26</Day></DateCreated><DateCompleted><Year>2016</Year><Month>06</Month><Day>24</Day></DateCompleted><DateRevised><Year>2016</Year><Month>02</Month><Day>26</Day></DateRevised><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1600-5775</ISSN><JournalIssue CitedMedium="Internet"><Volume>23</Volume><Issue>2</Issue><PubDate><Year>2016</Year><Month>Mar</Month></PubDate></JournalIssue><Title>Journal of synchrotron radiation</Title><ISOAbbreviation>J Synchrotron Radiat</ISOAbbreviation></Journal><ArticleTitle>FDMX: extended X-ray absorption fine structure calculations using the finite difference method.</ArticleTitle><Pagination><MedlinePgn>551-9</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1107/S1600577516001193</ELocationID><Abstract><AbstractText>A new theoretical approach and computational package, FDMX, for general calculations of X-ray absorption fine structure (XAFS) over an extended energy range within a full-potential model is presented. The final-state photoelectron wavefunction is calculated over an energy-dependent spatial mesh, allowing for a complete representation of all scattering paths. The electronic potentials and corresponding wavefunctions are subject to constraints based on physicality and self-consistency, allowing for accurate absorption cross sections in the near-edge region, while higher-energy results are enabled by the implementation of effective Debye-Waller damping and new implementations of second-order lifetime broadening. These include inelastic photoelectron scattering and, for the first time, plasmon excitation coupling. This is the first full-potential package available that can calculate accurate XAFS spectra across a complete energy range within a single framework and without fitted parameters. Example spectra are provided for elemental Sn, rutile TiO2 and the FeO6 octahedron.</AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Bourke</LastName><ForeName>Jay D</ForeName><Initials>JD</Initials><AffiliationInfo><Affiliation>School of Physics, University of Melbourne, Australia.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Chantler</LastName><ForeName>Christopher T</ForeName><Initials>CT</Initials><AffiliationInfo><Affiliation>School of Physics, University of Melbourne, Australia.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Joly</LastName><ForeName>Yves</ForeName><Initials>Y</Initials><AffiliationInfo><Affiliation>Université Grenoble Alpes, Institut NÉEL, F-38042 Grenoble Cedex 9, France.</Affiliation></AffiliationInfo></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2016</Year><Month>02</Month><Day>18</Day></ArticleDate></Article><MedlineJournalInfo><Country>United States</Country><MedlineTA>J Synchrotron Radiat</MedlineTA><NlmUniqueID>9888878</NlmUniqueID><ISSNLinking>0909-0495</ISSNLinking></MedlineJournalInfo><KeywordList Owner="NOTNLM"><Keyword MajorTopicYN="N">FDMNES</Keyword><Keyword MajorTopicYN="N">FDMX</Keyword><Keyword MajorTopicYN="N">X-ray absorption</Keyword><Keyword MajorTopicYN="N">XAFS</Keyword><Keyword MajorTopicYN="N">fine structure</Keyword><Keyword MajorTopicYN="N">finite difference methods</Keyword></KeywordList></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="received"><Year>2015</Year><Month>11</Month><Day>13</Day></PubMedPubDate><PubMedPubDate PubStatus="accepted"><Year>2016</Year><Month>01</Month><Day>19</Day></PubMedPubDate><PubMedPubDate PubStatus="entrez"><Year>2016</Year><Month>2</Month><Day>27</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2016</Year><Month>2</Month><Day>27</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2016</Year><Month>2</Month><Day>27</Day><Hour>6</Hour><Minute>1</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">26917143</ArticleId><ArticleId IdType="pii">S1600577516001193</ArticleId><ArticleId IdType="doi">10.1107/S1600577516001193</ArticleId></ArticleIdList></PubmedData></pubmed></record>Pour manipuler ce document sous Unix (Dilib)
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