Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Vibrational spectra of vitreous SiO2 and vitreous GeO2 from first principles
 
research article

Vibrational spectra of vitreous SiO2 and vitreous GeO2 from first principles

Giacomazzi, L.  
•
Pasquarello, Alfredo  
September 27, 2007
Journal of Physics: Condensed Matter

Using a density-functional approach, we calculate the principal vibrational spectra of vitreous SiO2 and vitreous GeO2 and discuss their analogies and differences. For both glasses, we generate model structures consisting of a random network of corner-sharing tetrahedra and differing only by their packing density. The comparison between calculated and measured neutron structure factors supports the validity of our model structures. Our investigation then extends to the vibrational properties, including the inelastic-neutron, infrared, and Raman spectra. For these spectra, good agreement with experiment is also found. Our results support the picture that silica and germania are constituted by a continuous random network of corner-sharing tetrahedra. In particular, the good agreement with experiment for the Raman spectra supports the average intertetrahedral angles of 148 degrees and 135 degrees found in our models of vitreous SiO2 and vitreous GeO2, respectively. The concentration of small ring structures in these glasses is also discussed.

  • Files
  • Details
  • Versions
  • Metrics
Loading...
Thumbnail Image
Name

geo2sio2.pdf

Type

Main Document

Version

Accepted version

Access type

openaccess

License Condition

N/A

Size

294.85 KB

Format

Adobe PDF

Checksum (MD5)

78ebb7c23eaa9472fde890af6dcd9f53

Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés