fig5

Figure 5. Strong dependence of defect formation energy on potential alignment. DOS for a 160-atom SrNbO₃ supercell is presented in two scenarios: (A) with and without Nb vacancy and (B) with and without Sr vacancy. These scenarios illustrate shifts in both the Fermi level and the eigenvalues. (C) Relative band filling correction vs. potential alignment, where Sr, Nb, O are averages over 3 most remote atoms of each kind and w is composition weighted average of Sr, Nb, and O potential alignments for 160-atom SrNbO₃ supercell containing Sr or Nb vacancy. For each system relative energies are with respect to corresponding O potential alignments. (D) Relative defect formation energy for Sr and Nb vacancy as a function of supercell size using different methods of potential alignment. Relative energy for each system is with respect to an arbitrary energy reference state. DOS: Density of states.