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Dipole correction for surface supercell calculations
Abstract
When performing density-functional calculations of surfaces using a plane-wave pseudopotential code, it is necessary to embed a slab with two surfaces in a periodic supercell. In many situations, it is desirable to study an asymmetric slab with a net surface dipole density. The periodic boundary conditions imposed on the electrostatic potential then give rise to an artificial electric field across the slab. We present a dipole correction that cancels the artificial field, and show how this correction can be incorporated in the density-functional theory total-energy expression. The results are supported by total-energy calculations of water-molecule layers.
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Metadata
- Authors
- Bengtsson, L.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1999-05-15
- Volume
- 59
- Issue
- 19
- Pages
- 12301-12304
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2091135029
- Cited by
- 2,052
- References
- 0
- FWCI
- 2.47
- Type
- journal article
- Language
- en
- Open access
- closed
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- Bengtsson, L. (1999). Dipole correction for surface supercell calculations. Physical Review B. https://doi.org/10.1103/physrevb.59.12301
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
