Bulk and Low Dimension Properties of ZnSe Using spds^{*} Tight-Binding Model

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概要

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• We present the results of energetic and electronic properties of ZnSe using spds^{*} tight-binding method derived to fit accurately first-principles calculations. The present sp^{3}d^{5}s^{*} tight-binding model incorporates all five d orbitals per Zn atom in the basis set to get better description for the structural properties of ZnSe than in the sp^{3}s^{*} basis. In this study, we incorporate the local environment dependent on-site atomic energy levels. Although, it was fit only to a few high-symmetry bulk structures, the model can be successfully used to compute the energies and structures of a wide range of configurations. In this approximation, we check the validity of tight-binding parameters that give a more realistic results for bulk, surface, small clusters and point defects. The tight-binding parametrization reproduces well the experimental measurements and ab-initio calculations, indicating that it describes faithfully the underlying physics of bonding in ZnSe.

• 2011-12-15

著者

• Laref Amel

  Department of Basic Sciences, Hubei Automotive Industries Institute, Hubei 442002, China

関連論文

• Magnetic Excitation and Phonon Dispersion in LaCoO3 Compound
• Bulk and Low Dimension Properties of ZnSe Using spds^{*} Tight-Binding Model

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