First principles calculations of structural, electronic and thermal properties of lead chalcogenides PbS, PbSe and PbTe compounds

Abstract

The structural, electronic and thermal properties of lead chalcogenides PbS, PbSe and BeTe using full-potential linear augmented plane wave (FP-LAPW) method are investigated. The exchange-correlation energy within the local density approximation (LDA) and the generalized gradient approximation (GGA) are described. The calculated structural parameters are in reasonable agreement with the available experimental and theoretical data. The electronic band structure shows that the fundamental energy gap is direct (L-L) for all the compounds. Thermal effects on some macroscopic properties of these compounds are predicted using the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. The variations of the lattice constant, bulk modulus, heat capacity, volume expansion coefficient and Debye temperature with temperature and pressure are obtained successfully. The effect of spin-orbit interaction is found to be negligible in determining the thermal properties and leads to a richer electronic structure.