First-principles molecular dynamics simulations were made of the liquid at 5 temperatures of between 1250 and 2000K. The electronic structure was calculated by using the local density approximation and generalized norm-conserving pseudopotentials. These calculations yielded the pair correlation function, the static structure factor, the bond-angle distribution function, the electronic density of states, the atomic self-diffusion coefficient and the alternating-current conductivity. When near to the melting point, the structure factor exhibited an experimentally observed shoulder on the high-k side of the principal peak. This gradually became less distinct at higher temperatures. The bond-angle distribution function indicated a persistence of covalent bonding, for shorter bond lengths, in the liquid. The electronic density of states was metallic at all temperatures, with a pseudo-gap at a binding energy of 4.6eV. The diffusion constant exhibited a sharp rise (1.2 x 10-4 to 2.0 x 10-4cm2/s) at temperatures of between 1250 and 1500K. It increased less rapidly at higher temperatures, and attained only 2.3 x 10-4cm2/s at 2000K.

R.V.Kulkarni, W.G.Aulbur, D.Stroud: Physical Review B, 1997, 55[11], 6896-903