Journal
PHYSICAL REVIEW LETTERS
Volume 102, Issue 1, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.102.016402
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Funding
- German Bundesministerium fur Bildung und Forschung [03X0512G]
- NSF MRSEC [DMR05-20415, DMR04-09848]
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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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