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

The structural and electronic properties of liquid As 2 Se 3 mixtures are studied by ab initio molecular dynamics simulations. We detail the temperature dependence of the atomic structure by calculating the correlation functions in a real space as well as in a reciprocal space. It is found that the network structure changes to a chain-like structure by bond breaking with increasing temperature, and that there are triangular atomic configurations in the chain-like structure at higher temperatures. We also investigate the relation between the semiconductor-metal transition and the structural change.