STATIC, DYNAMIC, AND ELECTRONIC-PROPERTIES OF LIQUID GALLIUM STUDIED BY FIRST-PRINCIPLES SIMULATION

First-principles molecular-dynamics simulations having a duration of 8 ps have been used to study the static, dynamic, and electronic proper ties of liquid Ga at the temperatures 702 and 982 K. The simulations u se the density-functional pseudopotential method and the system is mai ntained on the Born-Oppenheimer surface by conjugate gradients relaxat ion. The static structure factor and radial distribution function of t he simulated system agree very closely with experimental data, but the diffusion coefficient is noticeably lower than measured values. The l ong simulations allow us to calculate the dynamical structure factor S (q,w). A sound-wave peak is clearly visible in S(q,w) at small wave ve ctors, and we present results for the dispersion curve and hence the s ound velocity, which is close to the experimental value. The electroni c density of states is very close to the free-electron form. Values of the electrical conductivity calculated from the Kubo-Greenwood formul a are in satisfactory accord with measured data.