Electrostatics-based finite-size corrections for first-principles point defect calculations

Yu Kumagai, Fumiyasu Oba

Research output: Contribution to journalArticlepeer-review

269 Citations (Scopus)


Finite-size corrections for charged defect supercell calculations typically consist of image-charge and potential alignment corrections. Regarding the image-charge correction, Freysoldt, Neugebauer, and Van de Walle (FNV) recently proposed a scheme that constructs the correction energy a posteriori through alignment of the defect-induced potential to a model charge potential [C. Freysoldt, Phys. Rev. Lett. 102, 016402 (2009)PRLTAO0031-900710.1103/ PhysRevLett.102.016402]. This, however, still has two shortcomings in practice. First, it uses a planar-averaged electrostatic potential for determining the potential offset, which can not be readily applied to defects with large atomic relaxation. Second, Coulomb interaction is screened by a macroscopic scalar dielectric constant, which can bring forth large errors for defects in layered and low-dimensional structures. In this study, we use the atomic site potential as a potential marker, and extend the FNV scheme by estimating long-range Coulomb interactions with a point charge model in an anisotropic medium. We also revisit the conventional potential alignment and show that it is unnecessary for correcting defect formation energies after the image-charge correction is properly applied. A systematic assessment of the accuracy of the extended FNV scheme is performed for defects and impurities in diverse materials: β-Li2TiO3, ZnO, MgO, Al2O3, HfO2, cubic and hexagonal BN, Si, GaAs, and diamond. Defect formation energies with -6 to +3 charges calculated using supercells containing around 100 atoms are successfully corrected even after atomic relaxation within 0.2 eV compared to those in the dilute limit.

Original languageEnglish
Article number195205
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number19
Publication statusPublished - 2014 May 23
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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