Bonding Properties of Liquid Tellurium under Pressure: A Maximally Localized Wannier Function Approach with Ultrasoft Pseudopotentials

Abstract

The bonding properties of liquid Te are investigated by means of ab initio molecular-dynamics simulations as a function of pressure. We discuss the pressure dependence of electronic states around each Te atom in connection with the anomalous structural change of liquid chalcogenides under pressure. It is demonstrated that maximally localized Wannier functions are highly useful for investigating the electronic properties of the liquids consisting of covalently bonded atoms.