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231224s2016 xx |||||o 00| ||eng c |
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|a 10.1107/S1600577516001193
|2 doi
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|a pubmed24n0859.xml
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|a (DE-627)NLM257862064
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|a (NLM)26917143
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|a DE-627
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|e rakwb
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|a eng
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1 |
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|a Bourke, Jay D
|e verfasserin
|4 aut
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| 245 |
1 |
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|a FDMX
|b extended X-ray absorption fine structure calculations using the finite difference method
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|c 2016
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 24.06.2016
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|a Date Revised 26.02.2016
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a 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
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|a Journal Article
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|a FDMNES
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|a FDMX
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|a X-ray absorption
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|a XAFS
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|a fine structure
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|a finite difference methods
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| 700 |
1 |
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|a Chantler, Christopher T
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Joly, Yves
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Journal of synchrotron radiation
|d 1994
|g 23(2016), 2 vom: 01. März, Seite 551-9
|w (DE-627)NLM09824129X
|x 1600-5775
|7 nnns
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| 773 |
1 |
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|g volume:23
|g year:2016
|g number:2
|g day:01
|g month:03
|g pages:551-9
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|u http://dx.doi.org/10.1107/S1600577516001193
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