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Phys Rev Lett. 2009 Jan 9;102(1):016402. Epub 2009 Jan 5.

Fully ab initio finite-size corrections for charged-defect supercell calculations.

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  • 1Max-Planck-Institut für Eisenforschung, Max-Planck-Strasse 1, 40227 Düsseldorf, Germany.


In ab initio theory, defects are routinely modeled by supercells with periodic boundary conditions. Unfortunately, the supercell approximation introduces artificial interactions between charged defects. Despite numerous attempts, a general scheme to correct for these is not yet available. We propose a new and computationally efficient method that overcomes limitations of previous schemes and is based on a rigorous analysis of electrostatics in dielectric media. Its reliability and rapid convergence with respect to cell size is demonstrated for charged vacancies in diamond and GaAs.

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