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  4. Atomic-scale structure of the glassy Ge2Sb2Te5 phase change material: A quantitative assessment via first-principles molecular dynamics
 
research article

Atomic-scale structure of the glassy Ge2Sb2Te5 phase change material: A quantitative assessment via first-principles molecular dynamics

Bouzid, Assil  
•
Ori, Guido
•
Boero, Mauro
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2017
Physical Review B

The amorphous structure of the phase change material Ge2Sb2Te5 (GST) has been the object of controversial structural models. By employing first-principles molecular dynamics within density functional theory, we are able to obtain quantitative agreement with experimental structural findings for the topology of glassy GST. To this end, we take full advantage of a thoughtful, well established choice of the exchange-correlation (XC) functional (Becke-Lee-Yang-Parr, BLYP), combined with appropriate options for the nonlocal part in the pseudopotential construction for Ge. Results obtained by using the Perdew-Burke-Ernzerhof (PBE) XC functional and a similar strategy for the Ge pseudopotential constructions are also presented, since they are very valuable and worthy of consideration. The atomic structure of glassy GST is characterized by Ge atoms lying in a predominant tetrahedral network, albeit a non-negligible fraction of Ge atoms are also found in defective octahedra.

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Type
research article
DOI
10.1103/PhysRevB.96.224204
Web of Science ID

WOS:000418377200003

Author(s)
Bouzid, Assil  
Ori, Guido
Boero, Mauro
Lampin, Evelyne
Massobrio, Carlo
Date Issued

2017

Publisher

Amer Physical Soc

Published in
Physical Review B
Volume

96

Issue

22

Article Number

224204

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
IPHYS  
Available on Infoscience
January 15, 2018
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/144027
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