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. Structural assignments of NMR chemical shifts in GexSe1-x glasses via first-principles calculations for GeSe2, Ge4Se9, and GeSe crystals
 
research article

Structural assignments of NMR chemical shifts in GexSe1-x glasses via first-principles calculations for GeSe2, Ge4Se9, and GeSe crystals

Kibalchenko, Mikhail
•
Yates, Jonathan R.
•
Massobrio, Carlo
Show more
2010
Physical Review B

Structural assignments are determined for Se-77 and Ge-73 chemical shifts through density-functional NMR calculations for GeSe2, Ge4Se9, and GeSe crystals. In particular, a very good agreement between calculated and measured Se-77 isotropic chemical shifts and anisotropies is found for the GeSe2 crystal, for which experimental data are available. These assignments provide a consistent interpretation of experimental Se-77 spectra of GexSe1-x glasses, indicating that the contribution from Ge-Se-Se linkages overlaps with that from Ge-Se-Ge linkages in corner-sharing tetrahedral arrangements, thereby dismissing the occurrence of a bimodal phase.

  • Files
  • Details
  • Versions
  • Metrics
Type
research article
DOI
10.1103/PhysRevB.82.020202
Web of Science ID

WOS:000280474800001

Author(s)
Kibalchenko, Mikhail
Yates, Jonathan R.

University of Oxford

Massobrio, Carlo
Pasquarello, Alfredo  

EPFL

Date Issued

2010

Published in
Physical Review B
Volume

82

Issue

2

Article Number

020202(R)

Subjects

Chalcogenide Glasses

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
April 7, 2025
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/75308.3
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