Evidence of a reentrant peierls distortion in liquid GeTe
The local atomic order of semiconducting liquid GeTe is studied using first-principles molecular-dynamics simulations. Our work points out a high degree of alternating chemical order in the liquid and demonstrates the presence of a Peierls distortion close above the melting temperature. This distortion, absent in the high temperature crystalline structure of NaCl type, is a remnant of the atomic arrangement in the A7 low temperature crystalline phase. It disappears slowly with temperature, as the liquid evolves from a semiconducting to a metallic state.
Raty
JY
Institut de Physique, B5, Universite de Liege, B4000 Sart-Tilman, Belgium.
Godlevsky
V
Ghosez
P
Bichara
C
Gaspard
JP
Chelikowsky
JR