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Title: Temperature effects on the energy bandgap and conductivity effective masses of charge carriers in lead telluride from first-principles calculations

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{sup 2+} ions from the equilibrium positions, we could determine the stable structural configuration of the PbTe system at different temperatures.
Authors:
;  [1] ;  [1] ;  [2]
  1. Department of Mechanical Engineering, Virginia Tech, Blacksburg, Virginia 24061 (United States)
  2. (United States)
Publication Date:
OSTI Identifier:
22306174
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 1; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CHARGE CARRIERS; COMPUTERIZED SIMULATION; CONFIGURATION; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL METHOD; EFFECTIVE MASS; ELECTRIC CONDUCTIVITY; EQUILIBRIUM; LEAD IONS; LEAD TELLURIDES; TEMPERATURE DEPENDENCE; TEMPERATURE ZERO K; THERMAL EXPANSION