TY - JOUR
T1 - Multiple-scattering calculations for SiO2 polymorphs
T2 - A comparison to ELNES and XANES spectra
AU - Wu, Ziyu
AU - Seifert, Friedrich
AU - Poe, Brent
AU - Sharp, Thomas
PY - 1996/5/6
Y1 - 1996/5/6
N2 - 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.
AB - 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.
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U2 - 10.1088/0953-8984/8/19/008
DO - 10.1088/0953-8984/8/19/008
M3 - Article
AN - SCOPUS:0030572072
VL - 8
SP - 3323
EP - 3336
JO - Journal of Physics Condensed Matter
JF - Journal of Physics Condensed Matter
SN - 0953-8984
IS - 19
ER -