期刊
PHYSICAL REVIEW LETTERS
卷 102, 期 1, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.102.016402
关键词
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资金
- German Bundesministerium fur Bildung und Forschung [03X0512G]
- NSF MRSEC [DMR05-20415, DMR04-09848]
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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