Table of Contents
Journal of Solid State Physics
Volume 2014, Article ID 921092, 7 pages
http://dx.doi.org/10.1155/2014/921092
Research Article

High Pressure Study of Structural and Electronic Properties of PbSe

1Department of Physics, Banasthali University, Banasthali 304022, India
2Department of Pure & Applied Physics, University of Kota, Kota 324010, India
3Faculty of Sciences, Manipal University Jaipur, Jaipur 303007, India

Received 30 August 2014; Revised 22 November 2014; Accepted 1 December 2014; Published 30 December 2014

Academic Editor: George Cirlin

Copyright © 2014 P. Bhambhani et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

High pressure structural phase transition and electronic properties have been investigated using the linear combination of atomic orbitals (LCAO) method with two exchange-correlation approximations, the generalized gradient approximation (GGA) and local density approximation (LDA). The present study shows phase transitions from B1 to B27 and B27 to B2 at 6.24 GPa and 16.39 GPa, respectively. Lattice constant, bulk modulus, and energy gap of pressure-induced PbSe are found to be in good agreement with previous theoretical and experimental results. Variation of electronic band structure with pressure shows direct band gap along L point of the Brillouin zone.