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 language | English (US) |
|---|---|
| Pages (from-to) | 3323-3336 |
| Number of pages | 14 |
| Journal | Journal of Physics Condensed Matter |
| Volume | 8 |
| Issue number | 19 |
| DOIs | |
| State | Published - May 6 1996 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Condensed Matter Physics
- Electronic, Optical and Magnetic Materials
Cite this
Multiple-scattering calculations for SiO2 polymorphs : A comparison to ELNES and XANES spectra. / Wu, Ziyu; Seifert, Friedrich; Poe, Brent; Sharp, Thomas.
In: Journal of Physics Condensed Matter, Vol. 8, No. 19, 06.05.1996, p. 3323-3336.Research output: Contribution to journal › Article
}
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.
UR - http://www.scopus.com/inward/record.url?scp=0030572072&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0030572072&partnerID=8YFLogxK
U2 - 10.1088/0953-8984/8/19/008
DO - 10.1088/0953-8984/8/19/008
M3 - Article
VL - 8
SP - 3323
EP - 3336
JO - Journal of Physics Condensed Matter
JF - Journal of Physics Condensed Matter
SN - 0953-8984
IS - 19
ER -