The Ab-Initio Simulation of the Liquid Ga-Se System

Abstract

Ab-initio dynamical simulation is used to study the liquid Ga-Se system at the three concentrations Ga$_2$Se, GaSe and Ga$_2$Se$_3$ at the temperature 1300~K. The simulations are based on the density functional pseudopotential technique, with the system maintained on the Born-Oppenheimer surface by conjugate gradients minimization. We present results for the partial structure factors and radial distribution functions, which reveal how the liquid structure depends on the composition. Our calculations of the electrical conductivity $σ$ using the Kubo-Greenwood approximation show that $σ$ depends very strongly on the composition. We show how this variation of $σ$ is related to the calculated electronic density of states. Comparisons with recent experimental determinations of the structure and conductivity are also presented.