Virginia Tech. Department of Mechanical EngineeringVirginia Tech. Department of Materials Science and EngineeringVenkatapathi, SarankumarDong, BinHin, Celine2015-05-262015-05-262014-07-07Venkatapathi, S., Dong, B. & Hin, C. (2014). Temperature effects on the energy bandgap and conductivity effective masses of charge carriers in lead telluride from first-principles calculations. Journal of Applied Physics, 116(1). doi: 10.1063/1.48870710021-8979http://hdl.handle.net/10919/52622We 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 Pb2+ ions from the equilibrium positions, we could determine the stable structural configuration of the PbTe system at different temperatures. (C) 2014 AIP Publishing LLC.5 pagesapplication/pdfen-USIn CopyrightLeadMaterials propertiesEffective massBand gapCharge carriersArticle - Refereedhttp://scitation.aip.org/content/aip/journal/jap/116/1/10.1063/1.4887071https://doi.org/10.1063/1.4887071