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Benchmark Results and Theoretical Treatments for Valence-to-Core X-ray Emission Spectroscopy in Transition Metal Compounds
- Publication Year :
- 2017
-
Abstract
- We report measurement of the valence-to-core (VTC) region of the K-shell x-ray emission spectra from several Zn and Fe inorganic compounds, and their critical comparison with several existing theoretical treatments. We find generally good agreement between the respective theories and experiment, and in particular find an important admixture of dipole and quadrupole character for Zn materials that is much weaker in Fe-based systems. These results on materials whose simple crystal structures should not, a prior, pose deep challenges to theory, will prove useful in guiding the further development of DFT and time-dependent DFT methods for VTC-XES predictions and their comparison to experiment.
- Subjects :
- Condensed Matter - Materials Science
Materials science
Valence (chemistry)
Materials Science (cond-mat.mtrl-sci)
FOS: Physical sciences
02 engineering and technology
Crystal structure
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
Molecular physics
0104 chemical sciences
Dipole
Nuclear magnetic resonance
Transition metal
Quadrupole
Emission spectrum
0210 nano-technology
X Ray Emission Spectroscopy
Subjects
Details
- Language :
- English
- Database :
- OpenAIRE
- Accession number :
- edsair.doi.dedup.....6c9b76d5369bfd51644cb54d212cc8ea