Influence of spin-orbit interaction on band structure and elastic properties of PbTe

Abstract

Inclusion of spin-orbit interaction in density functional theory calculations of PbTe band structure leads to wrong results concerning the symmetry of valence and conduction band wave functions. Using two ab initio codes: OpenMX and Quantum Espresso we show that changing the spin-orbit coupling strength in pseudopotentials for Pb it is possible to obtain proper energy gap and wave functions of proper symmetries.