Local structure of liquid GeTe via neutron scattering andab initiosimulations

Abstract

We examine the local atomic order as well as some dynamic properties of the semiconducting liquid GeTe. We employ hot-neutron two-axis diffraction at three temperatures above the melting point and compare these results with ab initio molecular dynamics simulations. The simulations were based on interatomic forces derived from pseudopotentials constructed within density functional theory. At the melting temperature, the Peierls distortion responsible for the lower-temperature crystal phase is shown to manifest itself within the liquid structure. At higher temperatures in the liquid, increasing disorder in the Ge environment determines the eventual semiconductor-metal transition. The calculated kinematic viscosity of the liquid is found to agree with the experimental value and is shown to arise from the small diffusion coefficient of the Te atoms.