Atomic and electronic structures in liquid arsenic telluride by ab initio molecular dynamics simulations

The temperature dependence of atomic and electronic structures in the liquid As2Te3 is studied by means of ab initio molecular dynamics simulations. The microscopic mechanism of the semiconductor-metal transition in this liquid mixture with increasing temperature and pressure is discussed compared with that in the liquid As2Se3. It is shown that the structure of the liquid As2Te3 does not change qualitatively with increasing temperature in the sense that most of the As and Te atoms continue to have three- and twofold coordination, respectively, which is contrast with the structural change from the network structure to the chain-like structure seen in the liquid As2Se3 at high temperatures. It is clarified that the electronic states around Te atoms contribute importantly to the metallization.