Fig. 4
From: First-principles calculation of intrinsic defect chemistry and self-doping in PbTe
Defect formation energy as a function of Fermi energy (referenced to the vacuum level) for native vacancies, anti-sites and interstitials in PbTe under Te-rich conditions. Calculated with a HSE, b GGA, c HSE with spin–orbit coupling (SOC), d GGA + SOC, e HSE + SOC with band edge shifts from single step G 0 W 0, and f GGA + SOC with band edge shifts from self-consistent GW calculations. Band edges (VBM and CBM) are aligned on the absolute scale with vacuum, and band gap is shown in the white region. Major differences in defect plots between different levels of theory comes from differences in the band edge positions
