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 DZn = 1.0 × 10-4 cm2/s and DTe = 3.2 × 10-5 cm2/s.
Original language | English (US) |
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Article number | 035212 |
Pages (from-to) | 352121-352127 |
Number of pages | 7 |
Journal | Physical Review B - Condensed Matter and Materials Physics |
Volume | 65 |
Issue number | 3 |
DOIs | |
State | Published - Jan 15 2002 |