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Electrostatic interactions between charged defects in supercells
Abstract
Most theoretical calculations for point defects employ the supercell approach. The supercell consists of a few dozen or 100 atoms of the bulk material with a single defect, and is subject to periodic boundary conditions. However, the large density and periodic arrangement of the defects introduce artifacts. They need to be corrected for to extrapolate to the isolated‐defect limit. This is particularly important for electrostatic interactions between charged defects, which decay only very slowly (asymptotically like L−1) with increasing supercell lattice constant L. In this paper, we summarize the underlying electrostatics in condensed matter. A novel defect scheme is derived from this analysis. It overcomes limitations of previous schemes with respect to applicability, systematic improvement, and formal justification. Good performance is demonstrated for vacancies in diamond and GaAs.
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Cites
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Electrostatics-based finite-size corrections for first-principles point defect calculations
Kumagai, Y., & Oba, F. (2014) · Physical Review B · doi:10.1103/physrevb.89.195205 · Cited by 526
Finite-size supercell correction schemes for charged defect calculations
Komsa, H.-P., Rantala, T. T., & Pasquarello, A. (2012) · Physical Review B · doi:10.1103/physrevb.86.045112 · Cited by 494
Theoretical Modeling of Electrochemical Proton-Coupled Electron Transfer
Warburton, R. E., Soudackov, A. V., & Hammes-Schiffer, S. (2022) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00929 · 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
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Metadata
- Authors
- Freysoldt, C., Neugebauer, J., & Van de Walle, C. G.
- Venue
- physica status solidi (b)
- Publisher
- Wiley
- Published
- 2010-12
- Volume
- 248
- Issue
- 5
- Pages
- 1067-1076
- ISSN
- 0370-1972 (ISSN-L)
- 1521-3951
- OpenAlex
- W2486150719
- Cited by
- 526
- References
- 1
- FWCI
- 5.69
- Type
- journal article
- Language
- en
- Open access
- closed
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- Freysoldt, C., Neugebauer, J., & Van de Walle, C. G. (2011). Electrostatic interactions between charged defects in supercells. physica status solidi (b). https://doi.org/10.1002/pssb.201046289
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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