Simulating Semiconductor Liquids with Ab Initio Pseudopotentials and Quantum Forces

Abstract

One of the most difficult problems in materials science is simulating the microscopic liquid state. Often interatomic forces crafted from classical potentials are employed in such simulations. These potentials are fit to experimental data and may not replicate the true forces in the melt. Here we illustrate how quantum forces can be used to simulate liquids. These forces are determined within the pseudopotential-density functional method. This method is highly accurate and well tested for semiconductor in the solid state, but has only recently been applied to liquids. We will illustrate this approach for Si, GaAs and ZnTe liquids. For these liquids, we will present results for the microstructure, the diffusion constants and the electronic properties