X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond and α-quartz

Mathieu Taillefumier, Delphine Cabaret, Anne-Marie Flank, and Francesco Mauri
Phys. Rev. B 66, 195107 – Published 18 November 2002
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Abstract

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.

  • Received 15 July 2002

DOI:https://doi.org/10.1103/PhysRevB.66.195107

©2002 American Physical Society

Authors & Affiliations

Mathieu Taillefumier1, Delphine Cabaret1, Anne-Marie Flank2, and Francesco Mauri1,*

  • 1Laboratoire de Minéralogie-Cristallographie de Paris, Université Pierre et Marie Curie, case 115, 4 place Jussieu, 75252 Paris cedex 05, France
  • 2Laboratoire pour l’Utilisation du Rayonnement Electromagnétique, Centre universitaire Paris-sud, Bâtiment 209D, 91898 Orsay cedex, France

  • *Electronic address: Delphine.Cabaret@lmcp.jussieu.fr

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Vol. 66, Iss. 19 — 15 November 2002

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