First-principles simulations of liquid ZnTe

We report the results of ab initio molecular-dynamic simulations of liquid ZnTe near the melting point temperature. In agreement with experiment, we find that l-ZnTe retains its open tetrahedral environment upon melting with a coordination near four. In addition, we find atoms of Te in l-ZnTe often form transitory chains just as in l-CdTe. We compare our calculated structure factor to experiment and also determine the conductivity of the melt. $l-\mathrm{Z}\mathrm{n}\mathrm{T}\mathrm{e}$ has a semiconductorlike conductivity similar to CdTe. We also calculate the dynamic properties of the liquid and predict self-diffusion constants of $D_{\mathrm{Zn}}=1.0\mathrm{}\times {10}^{-4}{\mathrm{cm}}^2/\mathrm{s}$ and $D_{\mathrm{Te}}=3.2\mathrm{}\times {10}^{-5}{\mathrm{cm}}^2/\mathrm{s}.$