Full-potential optical calculations of lead chalcogenides

Abstract

We report on ab initio calculations of the optical properties of the lead chalcogenides PbS, PbSe, and PbTe performed with a relativistic full-potential linear muffin-tin orbital method within the local density approximation. Our calculated spectra are in excellent agreement with recent ellipsometry measurements. The origin of the peaks in the spectra is discussed, as well as the effects of increasing the chalcogen atomic number. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 349–358, 1998