Temperature dependence of the atomic structure of liquid As2Se3: ab initiomolecular dynamics simulations

The structural and electronic properties of liquid As2Se3 mixtures are stud ied by nb initio molecular dynamics simulations. We detail the temperature dependence of the atomic structure by calculating the correlation functions in areal space as well as in a reciprocal space. It is found that the netw ork structure changes to a chain-like structure by bond breaking with incre asing temperature, and that there are triangular atomic configurations in t he chain-like structure at higher temperatures. We also investigate the rel ation between the semiconductor-metal transition and the structural change.