Pressure dependence of the static structure of liquid GeTe based on ab initio molecular dynamics simulations

Abstract

Abstract.We have investigated the pressure dependence of the static structure of liquid GeTe based on ab initio molecular dynamics simulations. The pressure range is between ambient pressure and 250 GPa, and their temperatures between 1000 K and 4000 K, which keep the liquid state. In this study, we found two transition stages caused by the compression. At the first stage, below 12 GPa, atomic distances elongate and Peierls-type distortion is dissolved with increasing pressure. At the second stage, above 12 GPa, atomic distances shorten and the electronic states shows metallic.

Molecular Dynamics Study of Thermal Conductivity of Silver Chalcogenides

“…[ 15 ] However, as is generally known, long simulation time is required to obtain thermal conductivity with high statistical accuracy. [ 16,17 ] Therefore, it is extremely difficult to calculate the ionic thermal conductivity from NEMD and EMD simulations based on FPMD despite a powerful tool which gives accurate physical properties, e.g., structure factor, [ 18,19 ] dielectric constant, [ 20,21 ] and electronic density of states. [ 22 ] In contrast, CMD using the empirical potential is possible to calculate the ionic thermal conductivity with sufficient statistical accuracy because its computational cost is lower than that of FPMD.…”