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Chelikowsky, James R.
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article
First-principles simulations of liquid ZnTe
Abstract
<p>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<sub>Zn</sub> = 1.0 × 10<sup>-4</sup> cm<sup>2</sup>/s and D<sub>Te</sub> = 3.2 × 10<sup>-5</sup> cm<sup>2</sup>/s.</p>