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research article

Structural properties of amorphous GeSe2

Massobrio, C.
•
Pasquarello, Alfredo  
2007
Journal of Physics: Condensed Matter

By using first-principles molecular dynamics within density functional theory, we study the structural properties of amorphous GeSe2 at T = 300 K. The amorphous configurations have been obtained via cooling from the liquid state followed by extensive relaxation (22 ps) at T = 300 K. The agreement with neutron diffraction experiments is very satisfactory, in particular for the pair correlation functions in real space and the partial structure factors in reciprocal space describing the Ge - Se and the Se - Se correlations. Some residual differences between theory and experiment are found for Ge - Ge correlations. The network organizes itself through the predominant presence of GeSe4 tetrahedra. However, other coordinations exist in non-negligible proportions for both Ge and Se. Homopolar bonds are found for Se, and, in a very limited extent, also for Ge. The number of edge-sharing connections reproduces the experimental data.

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Type
research article
DOI
10.1088/0953-8984/19/41/415111
Web of Science ID

WOS:000249987300014

Author(s)
Massobrio, C.
Pasquarello, Alfredo  
Date Issued

2007

Published in
Journal of Physics: Condensed Matter
Volume

19

Issue

41

Article Number

415111

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
October 8, 2009
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/43531
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