Charged surfaces and slabs in periodic boundary conditions
Authors
Publication Date
2021Journal Title
Electronic Structure
ISSN
2516-1075
Publisher
IOP Publishing
Volume
3
Issue
1
Language
en
Type
Article
This Version
VoR
Metadata
Show full item recordCitation
Rutter, M. (2021). Charged surfaces and slabs in periodic boundary conditions. Electronic Structure, 3 (1) https://doi.org/10.1088/2516-1075/abeda2
Abstract
Plane wave density functional theory codes generally assume periodicity in
all three dimensions. This causes difficulties when studying charged systems,
for instance energies per unit cell become infinite, and, even after being
renormalised by the introduction of a uniform neutralising background, are very
slow to converge with cell size. The periodicity introduces spurious electric
fields which decay slowly with cell size and which also slow the convergence of
other properties relating to the ground state charge density. This paper
presents a simple self-consistent technique for producing rapid convergence of
both energies and charge distribution in the particular geometry of 2D
periodicity, as used for studying surfaces.
Keywords
Paper, charged surfaces, charged slabs in PBCs, self-consistent charged slabs in DFT
Sponsorship
Engineering and Physical Sciences Research Council (EP/P034616/1)
Identifiers
estabeda2, abeda2, est-100159.r1
External DOI: https://doi.org/10.1088/2516-1075/abeda2
This record's URL: https://www.repository.cam.ac.uk/handle/1810/333095
Rights
Licence:
https://creativecommons.org/licenses/by/4.0/
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