Structural and electronic properties of liquid arsenic sulfide at high temperatures:: Ab initio molecular-dynamics simulations

The temperature dependences of the structural and electronic properties of liquid AS(2)S(3) are investigated by means of ab initio molecular-dynamics simulations. It is shown that the three-dimensional network structure is transformed into a two-fold chain-like structure with increasing temperature, as was seen in the liquid AS(2)Se(3). We discuss the microscopic mechanism of the charge transfer from sulfur to arsenic atoms accompanied with the semi conductor-metal transition in these liquid mixtures.