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

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Type
research article
DOI
10.1103/PhysRevB.82.020202
Web of Science ID

WOS:000280474800001

Author(s)
Kibalchenko, Mikhail
Yates, Jonathan R.
Massobrio, Carlo
Pasquarello, Alfredo  
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
December 16, 2011
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/75308
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