FDMX : extended X-ray absorption fine structure calculations using the finite difference method
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, all...
| Veröffentlicht in: | Journal of synchrotron radiation. - 1994. - 23(2016), 2 vom: 01. März, Seite 551-9 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2016
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| Zugriff auf das übergeordnete Werk: | Journal of synchrotron radiation |
| Schlagworte: | Journal Article FDMNES FDMX X-ray absorption XAFS fine structure finite difference methods |
| Zusammenfassung: | 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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| Beschreibung: | Date Completed 24.06.2016 Date Revised 26.02.2016 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1600-5775 |
| DOI: | 10.1107/S1600577516001193 |