Ab initio molecular-dynamics simulation of liquid As(x)Te(1-x) alloys.

Ab initio molecular-dynamics simulations have been used to investigate the structure and dynamics properties of the liquid alloy As(x)Te(1-x) at 800 K and at the five compositions x = 0.2, 0.3, 0.4, 0.5 and 0.6. We present results for the static structure factors, diffusion coefficients and frequency spectra, in addition to the electronic density of states. Both the results for the structural and dynamic properties are in relatively good agreement with the experimental data available. The results also indicate that the increase in the number of As atoms reduces the metallic character of the sample in close connection with a corresponding disruption of the Te chain structure.