Investigation of structural properties of PbTe in cubic phase (pm-3m) by Density Functional Theory

PbTe is a semiconductor with a direct band gap in the L point of the First Brillouin Zone (FBZ) of about 0.2 eV. This semiconductor has been studied in the past decades because it is an important technological material for infrared devices[1]. PbTe characterized by variety of unusal lattice and electronic properties. For instance very large dielectric constant in PbTe reflect it’s tendency to phase transition from NaCl to rhombohedral lattice structure[2]. In this article structural properties, such as lattice constant, bulk module, compressibility and volume optimization of PbTe in cubic phase (pm- 3m) compound have been investigated. Calculation have performed by Full-Potential Linear Approximation Plane Wave in Density Functional Theory framework with WIEN2k package. The obtained results have agreement with others.