Importance of elastic finite-size effects: Neutral defects in ionic compounds

  title={Importance of elastic finite-size effects: Neutral defects in ionic compounds},
  author={Patrick A. Burr and Michael William Donald Cooper},
  journal={Physical Review B},
Small system sizes are a well-known source of error in density functional theory (DFT) calculations, yet computational constraints frequently dictate the use of small supercells, often as small as 96 atoms in oxides and compound semiconductors. In ionic compounds, electrostatic finite-size effects have been well characterized, but self-interaction of charge-neutral defects is often discounted or assumed to follow an asymptotic behavior and thus easily corrected with linear elastic theory. Here… 

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