- Accepted Paper
First-principles finite-size correction schemes for point defects of CuN
Phys. Rev. B - Accepted 9 November, 2026
DOI: https://doi.org/10.1103/dp4r-xs56
Phys. Rev. B - Accepted 9 November, 2026
DOI: https://doi.org/10.1103/dp4r-xs56
Point defects play a key role in determining semiconductor properties, such as electrical conductivity and photoluminescence, and often enable functional behavior. Accurate first-principles supercell simulations of point defects require reliable finite-size corrections. In this study, we combine PBE+U structural relaxations with HSE hybrid-functional calculations to determine defect formation energies and thermodynamic transition levels of CuN. Finite-size trends are quantified using -point calculations in supercells containing 256, 864, and 2048 atoms. We assess and extend the Makov-Payne and Lany-Zunger correction schemes by introducing additional terms, together with core-level potential alignment and defect-specific scaling models. Using CuN as a case study, we show that charged vacancies are accurately described by the Makov-Payne-type scaling (), whereas interstitial defects with shallow or weakly localized electronic character are better captured by a hydrogenic impurity model that accounts for defect-band dispersion. Residual trends for neutral or weakly localized defects are described by higher-order polynomial fits in and . Hybrid-functional energetics corrected using PBE+U-based finite-size trends confirm the intrinsic doping character of CuN under the conditions considered and demonstrate that no single finite-size correction can be transferred across all defect types.
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