Reference : Properties of molten Ge chalcogenides: an ab initio molecular dynamics study
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/2268/109673
Properties of molten Ge chalcogenides: an ab initio molecular dynamics study
English
Raty, Jean-Yves mailto [Université de Liège - ULg > Département de physique > Physique de la matière condensée >]
Gaspard, Jean-Pierre mailto [Université de Liège - ULg > Département de physique > Physique de la matière condensée >]
Bichara, C. [> > > >]
15-Jan-2003
Journal of Physics-Condensed Matter
Iop Publishing Ltd
15
1 Sp. Iss. SI
S167-S173
Yes (verified by ORBi)
International
0953-8984
Bristol
[en] ab initio ; liquid ; semiconductors
[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.
Researchers ; Professionals ; Students
http://hdl.handle.net/2268/109673
10.1088/0953-8984/15/1/321
http://iopscience.iop.org/0953-8984/15/1/321/

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