R. V. Kulkarni, W. G. Aulbur, and D. Stroud, Department of Physics, The Ohio State University, Columbus, Ohio 43210

We describe the results of ab initio molecular dynamics simulations of liquid Ge at five temperatures ranging from 1250 K to 2000 K. The electronic structure is calculated using the local density approximation and generalized norm-conserving pseudopotentials. The calculations yield the pair correlation function, the static structure factor, the bond angle distribution function, the electronic density of states, the atomic self-diffusion coefficient and finally the a. c. conductivity. Near melting, the structure factor has the experimentally observed shoulder on the high-k side of the principal peak, which becomes progressively less distinct at higher temperatures. The bond angle distribution function indicates the persistence of covalent bonding for shorter bond lengths in the liquid state. The electronic density of states is metallic at all the temperatures with a pseudogap at a binding energy of 4.6 eV. The diffusion constant shows a sharp rise between 1250 K and 1500 K 1.2 X 10^(-4) cm^2 s^(-1) to 2.0 X 10^(-4) cm^2 s^(-1)), and increases less rapidly at higher temperatures, to only 2.3 X 10^(-4) cm^2 s^(-1) at 2000 K.

PACS Nos.: 61.20.Jz, 61.20.Gy, G1.20.Lc, 61.25.Mv