fig6

Figure 6. Corrected defect formation energy for gapped metals. (A) Relative defect formation energy with respect to largest supercell after accounting for band-filling correction energy using various methods for alignment of electrostatic potentials shown within the color scheme (average of 3 most remote atoms of each species and the composition weighed (w) potential alignment); (B) Defect formation energy after band filling correction with w alignment as a function of the size of the system. Relative energies in a and b are calculated with respect to the defect formation energy of the largest supercell after band-filling correction.