First-principles simulations of liquid ZnTe - art. no. 035212

摘要

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-ZnTe has a semiconductorlike conductivity similar to CdTe. We also calculate the dynamic properties of the liquid and predict self-diffusion constants of D-Zn = 1.0 X 10(-4) cm(2)/s and D-Te = 3.2 X 10(-5) cm(2)/s. [References: 39]