Physics – Condensed Matter
Scientific paper
2002-07-31
Physics
Condensed Matter
11 pages, 4 figures
Scientific paper
10.1103/PhysRevB.66.195107
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 alpha-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.
Cabaret Delphine
Flank Anne-Marie
Mauri Francesco
Taillefumier Mathieu
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