Simulating Liquid GeTe

Abstract

AbstractOne of the most difficult problems in condensed matter physics is to describe the microscopic liquid state. Owing to the dynamical nature of the liquid state, it is not possible to discuss specific microscopic structures, only ensemble averages can be specified. Such averages can be performed via molecular dynamics simulations. A problematic issue in performing such simulations is computing accurate interatomic forces. Although classical many-body potentials can be use for simulations of covalent materials, one must effectively map quantum phenomena such as hybridization onto such potentials. This mapping is complex and lacking a well-defined prescription. This step can be avoided by employing quantum forces from the pseudopotential-density functional method. Using molecular dynamics with quantum forces, we examine the local atomic order as well as some dynamic and electronic properties of the semiconducting liquid GeTe. Near the melting temperature, the Peierls distortion responsible for the lower temperature crystal phase of GeTe is shown to manifest itself within the liquid structure. At higher temperatures in the liquid, increasing disorder leads to an 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. Using an ensemble average, we predict the dc conductivity of the melt to be consistent with recent measurements.