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Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations
Abstract
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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Cited by
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Efficient Band Gap Prediction for Solids
Chan, M. K. Y., & Ceder, G. (2010) · Physical Review Letters · doi:10.1103/physrevlett.105.196403 · Cited by 494
Chakraborty, A., Kunnikuruvan, S., Kumar, S., Markovsky, B., Aurbach, D., Dixit, M., & Major, D. T. (2020) · Chemistry of Materials · doi:10.1021/acs.chemmater.9b04066 · Cited by 322
Computationally predicted energies and properties of defects in GaN
Lyons, J. L., & Van de Walle, C. G. (2017) · npj Computational Materials · doi:10.1038/s41524-017-0014-2 · Cited by 312
Self-citationJones, A. J., Carr, R. T., Zones, S. I., & Iglesia, E. (2014) · Journal of Catalysis · doi:10.1016/j.jcat.2014.01.007 · Cited by 265
Metadata
- Authors
- Freysoldt, C., Neugebauer, J., & Van de Walle, C. G.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2009-01-05
- Volume
- 102
- Issue
- 1
- Pages
- 016402-016402
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2043711375
- Cited by
- 1,608
- References
- 0
- FWCI
- 16.73
- Type
- journal article
- Language
- en
- Open access
- closed
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- Freysoldt, C., Neugebauer, J., & Van de Walle, C. G. (2009). Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations. Physical Review Letters. https://doi.org/10.1103/physrevlett.102.016402
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