Fig. 5
From: First-principles calculation of intrinsic defect chemistry and self-doping in PbTe
Defect formation energy as a function of Fermi energy for vacancies, interstitials, and anti-sites defects in PbTe, calculated with a HSE with SOC and band edge shifts from single step G 0 W 0, b GGA with SOC and band edge shifts from GW calculations. Pb and Te interstitial correspond to the tetrahedral interstitial site. HSE + SOC + G 0 W 0 results correctly predict the intrinsic bi-polar conductivity in PbTe
