Ab initio molecular dynamics study of liquid Se30Te70: structural, electronic and dynamical properties

The structural, electronic and dynamical properties of liquid Se30Te70 were studied by using ab initio molecular dynamics simulations. The calculated structure factors and pair correlation functions are in agreement with the available experimental data and reproduce their correct temperature dependence. Our results indicate that Se-Te interchain correlation is more sensitive to temperature than Te-Te interchain correlation and the strengthening of interchain correlation with increasing temperature is responsible for the SC-M transition. Our results for diffusion coefficients are consistent with those for liquid structure of Se30Te70.