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dc.contributor.authorRutter, MJ
dc.date.accessioned2022-01-28T14:46:00Z
dc.date.available2022-01-28T14:46:00Z
dc.date.issued2021
dc.date.submitted2020-11-11
dc.identifier.issn2516-1075
dc.identifier.otherestabeda2
dc.identifier.otherabeda2
dc.identifier.otherest-100159.r1
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/333095
dc.description.abstractPlane 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.
dc.languageen
dc.publisherIOP Publishing
dc.subjectPaper
dc.subjectcharged surfaces
dc.subjectcharged slabs in PBCs
dc.subjectself-consistent charged slabs in DFT
dc.titleCharged surfaces and slabs in periodic boundary conditions
dc.typeArticle
dc.date.updated2022-01-28T14:46:00Z
prism.issueIdentifier1
prism.publicationNameElectronic Structure
prism.volume3
dc.identifier.doi10.17863/CAM.80519
dcterms.dateAccepted2021-03-01
rioxxterms.versionofrecord10.1088/2516-1075/abeda2
rioxxterms.versionVoR
rioxxterms.licenseref.urihttps://creativecommons.org/licenses/by/4.0/
dc.contributor.orcidRutter, MJ [0000-0002-3129-5871]
dc.identifier.eissn2516-1075
pubs.funder-project-idEngineering and Physical Sciences Research Council (EP/P034616/1)
cam.issuedOnline2021-04-09


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