Influence of Spin-Orbit Interaction on Band Structure and Elastic Properties of PbTe
T. Radzyński and A. Łusakowski
Institute of Physics, Polish Academy of Sciences, al. Lotników 32/46, 02-668 Warsaw, Poland
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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.
DOI: 10.12693/APhysPolA.116.954
PACS numbers: 31.15.A-, 31.15.aj, 71.20.-b, 87.19.rd