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dc.contributor.authorTait, Edwarden
dc.contributor.authorRatcliff, LEen
dc.contributor.authorPayne, Michaelen
dc.contributor.authorHaynes, PDen
dc.contributor.authorHine, NDMen
dc.date.accessioned2016-03-29T13:50:24Z
dc.date.available2016-03-29T13:50:24Z
dc.date.issued2016-05-18en
dc.identifier.citationJournal of Physics: Condensed Matter 2016en
dc.identifier.issn0953-8984
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/254693
dc.description.abstractExperimental techniques for electron energy loss spectroscopy (EELS) combine high energy resolution with high spatial resolution. They are therefore powerful tools for investigating the local electronic structure of complex systems such as nanostructures, interfaces and even individual defects. Interpretation of experimental electron energy loss spectra is often challenging and can require theoretical modelling of candidate structures, which themselves may be large and complex, beyond the capabilities of traditional cubic-scaling density functional theory. In this work, we present functionality to compute electron energy loss spectra within the onetep linear-scaling density functional theory code. We first demonstrate that simulated spectra agree with those computed using conventional plane wave pseudopotential methods to a high degree of precision. The ability of onetep to tackle large problems is then exploited to investigate convergence of spectra with respect to supercell size. Finally, we apply the novel functionality to a study of the electron energy loss spectra of defects on the (1 0 1) surface of an anatase slab and determine concentrations of defects which might be experimentally detectable.
dc.languageengen
dc.language.isoenen
dc.publisherInstitute of Physics Publishing
dc.rightsAttribution 4.0 International
dc.rightsAttribution 4.0 Internationalen
dc.rightsAttribution 4.0 Internationalen
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.titleSimulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory.en
dc.typeArticle
dc.provenanceOA-7234
prism.endingPage195202
prism.issueIdentifier19en
prism.publicationDate2016en
prism.publicationNameJournal of Physics: Condensed Matteren
prism.startingPage195202
prism.volume28en
dc.rioxxterms.funderSTFC
dc.rioxxterms.funderEPSRC
dc.rioxxterms.projectidEP/G037221/1
datacite.cites.urlhttps://www.repository.cam.ac.uk/handle/1810/253717
dcterms.dateAccepted2016-03-24en
rioxxterms.versionofrecord10.1088/0953-8984/28/19/195202en
rioxxterms.versionVoR
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserveden
rioxxterms.licenseref.startdate2016-05-18en
dc.contributor.orcidPayne, Michael [0000-0002-5250-8549]
dc.identifier.eissn1361-648X
rioxxterms.typeJournal Article/Reviewen
pubs.funder-project-idIMPERIAL COLLEGE OF SCIENCE TECH & MED (FB EPSRC) (EP/J015059/1)
pubs.funder-project-idEPSRC (EP/G037221/1)
cam.issuedOnline2016-04-20en
cam.orpheus.successThu Jan 30 12:54:37 GMT 2020 - The item has an open VoR version.*
rioxxterms.freetoread.startdate2100-01-01


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Attribution 4.0 International
Except where otherwise noted, this item's licence is described as Attribution 4.0 International