Lattice properties ofPbX(X=S,Se,Te): Experimental studies andab initiocalculations including spin-orbit effects

Abstract

During the past five years the low-temperature heat capacity of simple semiconductors and insulators has received renewed attention. Of particular interest is its dependence on isotopic masses and the effect of spin-orbit coupling in ab initio calculations. Here we concentrate on the lead chalcogenides PbS, PbSe, and PbTe. These materials, with rock salt structure, have different natural isotopes for both cations and anions; a fact that allows a systematic experimental and theoretical study of isotopic effects, e.g., on the specific heat. Also, the large spin-orbit splitting of the $6p$ electrons of Pb and the $5p$ of Te, using a computer code which includes spin-orbit interaction, allows an investigation of the effect of this interaction on the phonon-dispersion relations and the temperature dependence of the specific heat, and on the lattice parameter. It is shown that agreement between measurements and calculations significantly improves when spin-orbit interaction is included.