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DFT2FEFFIT: a density-functional-theory-based structural toolkit to analyze EXAFS spectra

Alain Manceau1,2, Romain Brossier3, Olivier Mathon1

  • 1European Synchrotron Radiation Facility (ESRF) 38000Grenoble France.

Journal of Applied Crystallography
|August 7, 2024
PubMed

Keywords:
DFTEXAFSFEFF softwareapatiteceriumdensity functional theoryrare earth elements

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Atomic fluorescence spectroscopy (AFS) is an analytical technique that involves the electronic transitions of atoms in a flame, furnace, or plasma being excited by electromagnetic (EM) radiation. When these atoms absorb energy, they become excited and subsequently release energy as they return to their original state. This emitted light, or "fluorescence," is observed at a right angle to the incident beam. Both absorption and emission processes transpire at distinct wavelengths, which...
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