First-principles simulations of liquid ZnTe

Manish Jain; Vitaliy V. Godlevsky; Jeffrey J. Derby; James R. Chelikowsky

doi:10.1103/PhysRevB.65.035212

First-principles simulations of liquid ZnTe

Manish Jain, Vitaliy V. Godlevsky, Jeffrey J. Derby, James R. Chelikowsky

Chemical Engineering and Materials Science

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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 cm²/s and D_Te = 3.2 × 10^-5 cm²/s.

Original language	English (US)
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	https://doi.org/10.1103/PhysRevB.65.035212
State	Published - Jan 15 2002

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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.",

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AU - Jain, Manish

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AU - Derby, Jeffrey J.

AU - Chelikowsky, James R.

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N2 - 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.

AB - 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.

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First-principles simulations of liquid ZnTe

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