First-principles simulations of liquid ZnTe

Abstract

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 × 10$^{-4}$ cm$^2$/s and D$_{Te}$ = 3.2 × 10$^{-5}$ cm$^2$/s.

Publication
Physical Review B 65, 035212 (2001).
Date
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