Article (Scientific journals)
Properties of molten Ge chalcogenides: an ab initio molecular dynamics study
Raty, Jean-Yves; Gaspard, Jean-Pierre; Bichara, C.
2003In Journal of Physics: Condensed Matter, 15 (1 Sp. Iss. SI), p. 167-S173
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Keywords :
ab initio; liquid; semiconductors
Abstract :
[en] In this study, we perform first-principles molecular dynamics simulations of the eutectic alloy Ge15Te85 at five different densities and temperatures. We obtain structures in agreement with the available diffraction data and obtain a new view of the molten Ge chalcogenides. We show that the anomalous volume contraction observed in the liquid 30 K above the eutectic temperature corresponds to a significant change of the Ge-Te partial structure factor. The detailed structural analysis shows that volume variations observed upon melting in Ge15Te85, as in liquid, GeSe and GeTe, can be explained in terms of the competition between two types of local environment of the germanium atoms. A symmetrical coordination octahedron is entropically favoured at high temperature, while an asymmetrical octahedron resulting from the local manifestation of the Peierls distortion is electronically favoured at lower temperatures.
Disciplines :
Physics
Author, co-author :
Raty, Jean-Yves  ;  Université de Liège - ULiège > Département de physique > Physique de la matière condensée
Gaspard, Jean-Pierre  ;  Université de Liège - ULiège > Département de physique > Physique de la matière condensée
Bichara, C.
Language :
English
Title :
Properties of molten Ge chalcogenides: an ab initio molecular dynamics study
Publication date :
15 January 2003
Journal title :
Journal of Physics: Condensed Matter
ISSN :
0953-8984
eISSN :
1361-648X
Publisher :
Iop Publishing Ltd, Bristol, United Kingdom
Volume :
15
Issue :
1 Sp. Iss. SI
Pages :
S167-S173
Peer reviewed :
Peer Reviewed verified by ORBi
Available on ORBi :
since 25 January 2012

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