Fully ab initio finite-size corrections for charged-defect supercell calculations.
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.
Freysoldt
Christoph
C
Max-Planck-Institut für Eisenforschung, Max-Planck-Strasse 1, 40227 Düsseldorf, Germany.
Neugebauer
Jörg
J
Van de Walle
Chris G
CG