Reference : Distance correlations and dynamics of liquid GeSe: An ab initio molecular dynamics study
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/2268/30879
Distance correlations and dynamics of liquid GeSe: An ab initio molecular dynamics study
English
Raty, Jean-Yves mailto [Université de Liège - ULg > Département de physique > Physique de la matière condensée >]
Godlevsky, V. V. [> > > >]
Gaspard, Jean-Pierre mailto [Université de Liège - ULg > Département de physique > Physique de la matière condensée >]
Bichara, C. [> > > >]
Bionducci, M. [> > > >]
Bellissent, R. [> > > >]
Ceolin, R. [> > > >]
Chelikowsky, J. R. [> > > >]
Ghosez, Philippe mailto [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
2001
Physical Review. B, Condensed Matter and Materials Physics
American Physical Society
64
235209
Yes (verified by ORBi)
International
1098-0121
1550-235X
Woodbury
NY
[en] We analyze the structure and dynamics of semiconducting liquid GeSe using ab initio molecular-dynamics simulations. We show the local order of the liquid to be close to that of the low-temperature crystalline phase. alpha -GeSe. In particular, we show that the Peierls distortion, which defines the a phase and vanishes in the high-temperature beta crystalline phase, reenters GeSe in the melt. Examining the distance histograms allows one to analyze the Ge environment as consisting of a Gese(3) unit and having one Ge-Ge defective bond. Evidence is presented that Peierls distortion is directly responsible for the semiconducting behavior of the melt. The calculated viscosity and electrical conductivity are in agreement with the experiment. An additional neutron-diffraction experiment indicates that this liquid structure is unmodified 200 K above the melting point.
http://hdl.handle.net/2268/30879
10.1103/PhysRevB.64.235209

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