PbTe Debye-Waller Factors and Band-Gap Temperature Dependence

Abstract

Experimentally verified, calculated Debye-Waller factors have been combined with a modified Lin-Kleinman pseudopotential and formalism to compute the temperature dependence of the PbTe direct band gap. The band-gap increase of 0.008 Ry between 100 and 300\ifmmode^\circ\else\textdegree\fi{}K is in fair agreement with an experimental estimate of the explicit increase.