Trends in the band structures of the group-I and -II oxides

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dc.contributor.author Mikajlo, EA
dc.contributor.author Dorsett, HE
dc.contributor.author Ford, MJ
dc.date.accessioned 2009-06-26T04:12:59Z
dc.date.issued 2004-06-08
dc.identifier.citation Journal of Chemical Physics, 2004, 120 (22), pp. 10799 - 10806
dc.identifier.issn 0021-9606
dc.identifier.other C1 en_US
dc.identifier.uri http://hdl.handle.net/10453/777
dc.description.abstract The band structures for the six lightest group-I and -II oxides were measured and calculated. These band structures were measured by using electron momentum spectroscopy, a technique that maps the ground-state occupied orbitals resolved both in energy and momentum. These measurement were compared with first-principles calculations carried out within the linear combination of atomic orbitals approximation using Hartee-Fock (HF) and density functional (DFT) method. It was shown that the calculated O 2p bandwidths and O 2p-2s band gaps generally scale linearly with the inverse of the oxygen-oxygen separation squared, but consistently showed an anomaly at Li2O.
dc.language eng
dc.relation.hasversion Accepted manuscript version en_US
dc.relation.isbasedon 10.1063/1.1738635
dc.title Trends in the band structures of the group-I and -II oxides
dc.type Journal Article
dc.parent Journal of Chemical Physics
dc.journal.volume 22
dc.journal.volume 120
dc.journal.number 22 en_US
dc.publocation Melville, USA en_US
dc.publocation Geelong, Australia
dc.identifier.startpage 10799 en_US
dc.identifier.endpage 10806 en_US
dc.cauo.name INT en_US
dc.conference Verified OK en_US
dc.conference Society of Architectural Historians, Australia and New Zealand Annual Conference
dc.for 0306 Physical Chemistry (Incl. Structural)
dc.personcode 020323
dc.percentage 100 en_US
dc.classification.name Physical Chemistry (incl. Structural en_US
dc.classification.type FOR-08 en_US
dc.date.activity 2008-07-03
dc.location.activity Deakin University, Geelong, Victoria
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) [2015-05-15T14:11:25+10:00]
utslib.collection.history General (ID: 2)


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