The Open Condensed Matter Physics Journal

2009, 2 : 30-36
Published online 2009 July 16. DOI: 10.2174/1874186X00902010030
Publisher ID: TOCMPJ-2-30

RESEARCH ARTICLE
 Theoretical Study of the Effect of Pressure on the Electronic Structure of Grey Tin

Mohammad G. Merdan1 , Mudar A. Abdulsattar 2 and Ahmed M. Abdul-Lettif1, *
1 College of Science, Babylon University, Hilla, Iraq
2 Ministry of Science and Technology, Baghdad, Iraq

* Address correspondence to this author at the College of Science, Babylon University, Hilla, Iraq; E-mail: abdullettif@yahoo.com

ABSTRACT

A large unit cell (LUC) within intermediate neglect of differential overlap (INDO) formalism has been used to estimate the electronic properties of α - Sn and their pressure dependence. The calculated properties are, in general, in acceptable agreement with the available experimental values except the direct band gap. The calculated properties follow the usual qualitative trends that can be obtained from Hartree-Fock analysis. The increase of pressure is predicted to cause: 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.

Keywords:

Tin, pressure, electronic structure, LUC, INDO.