FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations
Author:
Publisher
American Physical Society (APS)
Subject
General Physics and Astronomy
Link
http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevLett.102.016402/fulltext
Reference12 articles.
1. Charged point defects in semiconductors
2. First-principles calculations for defects and impurities: Applications to III-nitrides
3. Managing the supercell approximation for charged defects in semiconductors: Finite-size scaling, charge correction factors, the band-gap problem, and theab initiodielectric constant
4. Density-functional calculations of defect formation energies using supercell methods: Defects in diamond
5. Comparison of two methods for circumventing the Coulomb divergence in supercell calculations for charged point defects
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