The electronic structure of Be and BeO: Benchmark EMS measurements and LCAO calculations

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dc.contributor.author Soulé de Bas, B
dc.contributor.author Dorsett, HE
dc.contributor.author Ford, MJ
dc.date.accessioned 2009-06-26T04:12:57Z
dc.date.issued 2003-03
dc.identifier.citation Journal of Physics and Chemistry of Solids, 2003, 64 (3), pp. 495 - 505
dc.identifier.issn 0022-3697
dc.identifier.other C1 en_US
dc.identifier.uri http://hdl.handle.net/10453/743
dc.description.abstract The electronic band structures of Be and BeO have been measured by transmission electron momentum spectroscopy (EMS). The low atomic number of beryllium and the use of ultrathin solid films in these experiments reduce the probability of electron multiple scattering within the sample, resulting in very clean 'benchmark' measurements for the EMS technique. Experimental data are compared to tight-binding (LCAO) electronic structure calculations using Hartree-Fock, and local density (LDA-VWN), gradient corrected (PBE) and hybrid (PBE0) density functional theory. Overall, DFT calculations reproduce the EMS data for metallic Be reasonably well. PBE predictions for the valence bandwidth of Be are in excellent agreement with EMS data, provided the calculations employ a large basis set augmented with diffuse functions. For BeO, PBE calculations using a moderately sized basis set are in reasonable agreement with experiment, slightly underestimating the valence bandgap and overestimating the O(2s) and O(2p) bandwidths. The calculations also underestimate the EMS intensity of the O(2p) band around the Γ-point. Simulation of the effects of multiple scattering in the calculated oxide bandstructures do not explain these systematic differences. Crown Copyright © 2002 Published by Elsevier Science Ltd. All rights reserved.
dc.language eng
dc.relation.hasversion Accepted manuscript version en_US
dc.relation.isbasedon 10.1016/S0022-3697(02)00356-6
dc.title The electronic structure of Be and BeO: Benchmark EMS measurements and LCAO calculations
dc.type Journal Article
dc.parent Journal of Physics and Chemistry of Solids
dc.journal.volume 3
dc.journal.volume 64
dc.journal.number 3 en_US
dc.publocation Kidlington, England en_US
dc.identifier.startpage 495 en_US
dc.identifier.endpage 505 en_US
dc.cauo.name INT en_US
dc.conference Verified OK en_US
dc.for 0306 Physical Chemistry (Incl. Structural)
dc.for 0204 Condensed Matter Physics
dc.personcode 020323
dc.percentage 60 en_US
dc.classification.name Condensed Matter Physics en_US
dc.classification.type FOR-08 en_US
dc.description.keywords A. Metals
dc.description.keywords A. Oxides
pubs.embargo.period Not known
pubs.organisational-group /University of Technology Sydney
pubs.organisational-group /University of Technology Sydney/Faculty of Science
pubs.organisational-group /University of Technology Sydney/Strength - Materials and Technology for Energy Efficiency
utslib.copyright.status Open Access
utslib.copyright.date 2015-04-15 12:23:47.074767+10
pubs.consider-herdc true
utslib.collection.history General Collection (ID: 346) [2015-05-15T14:11:23+10:00]
utslib.collection.history General (ID: 2)
utslib.collection.history Uncategorised (ID: 363)


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