Hardcastle, TP, Seabourne, C, Kepaptsoglou, D et al. (5 more authors) (2017) Robust theoretical modelling of core ionisation edges for quantitative electron energy loss spectroscopy of B- and N-doped graphene. Journal of Physics: Condensed Matter, 29 (22). ISSN 0953-8984
Abstract
Electron energy loss spectroscopy (EELS) is a powerful tool for understanding the chemical structure of materials down to the atomic level, but challenges remain in accurately and quantitatively modelling the response. We compare comprehensive theoretical density functional theory (DFT) calculations of 1s core-level EEL K-edge spectra of pure, B-doped and N-doped graphene with and without a core-hole to previously published atomic-resolution experimental electron microscopy data. The ground state approximation is found in this specific system to perform consistently better than the frozen core-hole approximation. The impact of including or excluding a core-hole on the resultant theoretical band structures, densities of states, electron densities and EEL spectra were all thoroughly examined and compared. It is concluded that the frozen core-hole approximation exaggerates the effects of the core-hole in graphene and should be discarded in favour of the ground state approximation. These results are interpreted as an indicator of the overriding need for theorists to embrace many-body effects in the pursuit of accuracy in theoretical spectroscopy instead of a system-tailored approach whose approximations are selected empirically.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2017 IOP Publishing Ltd. This is an author-created, un-copyedited version of an article accepted for publication in Journal of Physics: Condensed Matter. The publisher is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at https://doi.org/10.1088/1361-648X/aa6c4f. Uploaded in accordance with the publisher's self-archiving policy. |
Keywords: | graphene,; doping; density functional theory; electron energy loss spectroscopy |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemical & Process Engineering (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 25 Apr 2017 11:48 |
Last Modified: | 10 Apr 2018 00:38 |
Published Version: | https://doi.org/10.1088/1361-648X/aa6c4f |
Status: | Published |
Publisher: | IOP Publishing |
Identification Number: | 10.1088/1361-648X/aa6c4f |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:115544 |