Articles you may be interested in Towards a predictive route for selection of doping elements for the thermoelectric compound PbTe from firstprinciples J. Appl. Phys. 117, 175102 (2015) We determined the temperature effects on the electronic properties of lead telluride (PbTe) such as the energy bandgap and the effective masses of charge carriers by incorporating the structural changes of the material with temperature using ab-initio density functional theory (DFT) calculations. Though the first-principles DFT calculations are done at absolute zero temperatures, by incorporating the lattice thermal expansion and the distortion of Pb 2þ ions from the equilibrium positions, we could determine the stable structural configuration of the PbTe system at different temperatures. V C 2014 AIP Publishing LLC. [http://dx