Dipole correction for surface supercell calculations
- 15 May 1999
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 59 (19), 12301-12304
- https://doi.org/10.1103/physrevb.59.12301
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.Keywords
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