Back to Search
Start Over
Charged surfaces and slabs in periodic boundary conditions
- Publication Year :
- 2021
- Publisher :
- Apollo - University of Cambridge Repository, 2021.
-
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.<br />14 pages, 7 figures
- Subjects :
- Physics
Paper
Condensed Matter - Materials Science
Plane wave
Charge density
Materials Science (cond-mat.mtrl-sci)
FOS: Physical sciences
Computational Physics (physics.comp-ph)
Condensed Matter Physics
Electronic, Optical and Magnetic Materials
Classical mechanics
self-consistent charged slabs in DFT
Electric field
charged surfaces
Convergence (routing)
Electrochemistry
Materials Chemistry
Periodic boundary conditions
Density functional theory
charged slabs in PBCs
Electrical and Electronic Engineering
Spurious relationship
Ground state
Physics - Computational Physics
Subjects
Details
- Database :
- OpenAIRE
- Accession number :
- edsair.doi.dedup.....0f50897b88096f1c37ee01a699f7c8cc
- Full Text :
- https://doi.org/10.17863/cam.69482