Temperature dependence of the atomic structure of liquid As₂Se₃:<i>ab initio</i>molecular dynamics simulations

Abstract

The structural and electronic properties of liquid As2Se3 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.