X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond and α-quartz
By M. Taillefumier, D. Cabaret, A. Flank, F. Mauri. 2002
261 citations recorded by the source corpus.
We present a reciprocal-space pseudopotential scheme for calculating x-ray absorption near-edge structure (XANES) spectra. The scheme incorporates a recursive method to compute absorption cross section as a continued fraction. The continued fraction formulation of absorption is advantageous in that it permits the treatment of core-hole interaction through large supercells (hundreds of atoms). The method is compared with recently developed Bethe-Salpeter approach. The method is applied to the carbon K edge in diamond and to the silicon and oxygen K edges in α-quartz for which polarized XANES spectra were measured. Core-hole effects are investigated by varying the size of the supercell, thus leading to information similar to that obtained from cluster size analysis usually performed within multiple scattering calculations.
Subfields: Geophysics, Materials Chemistry, Radiation
View Paper: https://www.semanticscholar.org/paper/10ca969fcbd8e95ce09e0c163eceafc2378dad6c
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In Materials Chemistry
- Jens K. Nørskov
- Kristian Sommer Thygesen
- B. Moulton
- G. Henderson
- Bjørk Hammer
- T. Olsen
- H. Hansen
- H. Häkkinen
In Radiation
Citations in the corpus
- X-ray absorption near-edge structure (XANES) spectroscopy (2014, background): “…studies of the quartz and stishovite Si K-edge that reproduce the experimental spectra well (cf., Wu et al. 1998; Soldatov et al. 2000; Mo and Ching 2001; Taillefumier et al. 2002) they have not provided a detailed analysis of the p-DOS to enable explicit assignment of the peaks in the spectra.”
- Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method (2010, methodology): “The full core hole spectrum is in good agreement with [109], but has too much intensity near the onset of the spectrum compared to the experiment [115].”