Multiple-scattering calculations for SiO2 polymorphs: A comparison to ELNES and XANES spectra

Ziyu Wu, Friedrich Seifert, Brent Poe, Thomas Sharp

Research output: Contribution to journalArticle

31 Scopus citations

Abstract

Experimental XANES and ELNES spectra at the silicon K and L2,3 edges and oxygen K edges in three polymorphs of SiO2 (α-quartz, coesite, and stishovite) are compared to calculated multiple-scattering spectra using different cluster sizes and potentials (Xα and complex Hedin-Lundqvist). The comparison demonstrates that relative energies and intensities of the experimental spectra are well reproduced in the energy range up to ∼ 50 eV above the edge by cluster sizes of at least 50 atoms and using the Xα potential. For the tetrahedral structures of α-quartz and coesite further improvement can be obtained by setting the exchange parameter α to 0.828.

Original languageEnglish (US)
Pages (from-to)3323-3336
Number of pages14
JournalJournal of Physics Condensed Matter
Volume8
Issue number19
DOIs
StatePublished - May 6 1996
Externally publishedYes

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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