Theoretical study on the effect of pressure on the electronic structure of grey tin

Abstract

A large unit cell (LUC) within intermediate neglect of differential overlap (INDO) formalism has been used to estimate the electronic properties of Sn − α and their pressure dependence. The calculated properties are, in general, in good agreement with the available experimental values except the direct band gap. The increase of pressure is predicted to cause: a decrease of the absolute value of the cohesive energy, a linear increase of the direct band gap with a pressure coefficient of 0.06 eV/GPa, a linear increase of the valence band width, a decrease of the conduction band width, a slight decrease of the electronic occupation probability for the s orbital with a slight increase of this probability for the p orbital, and a decrease of the X-ray scattering factors. PACS 71.10-w, 71.15-m, 71.15. Ap, 71.15. Nc, 64.10.+h

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Cite this paper

@inproceedings{Merdan2011TheoreticalSO, title={Theoretical study on the effect of pressure on the electronic structure of grey tin}, author={Mohammad G. Merdan and Mudar A. Abdul Srattar and Ahmed M. Abdul-Littef}, year={2011} }