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

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Show simple item record Mikajlo, Elisabeth en_US Dorsett, Helen en_US Ford, Mike en_US 2009-06-26T04:12:59Z 2009-06-26T04:12:59Z 2004 en_US
dc.identifier 2004000087 en_US
dc.identifier.citation Mikajlo Elisabeth, Dorsett Helen, and Ford Michael 2004, 'Trends in the band structures of the group-I and -II oxides', Amer Inst Physics, vol. 120, no. 22, pp. 10799-10806. en_US
dc.identifier.issn 0021-9606 en_US
dc.identifier.other C1 en_US
dc.description.abstract Measured and calculated band structures for the six lightest group-I and -II oxides are reported. Band structures have been measured using electron momentum spectroscopy, a technique that maps the ground-state occupied orbitals resolved both in energy and momentum. Measurements are compared with first-principles calculations carried out within the linear combination of atomic orbitals approximation using both Hartree?Fock (HF) and density functional (DFT) methods. Three DFT functionals are used representative of the local density approximation, the generalized gradient approximation, and a hybrid method incorporating exact exchange. 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 show an anomaly at Li2O. These trends, including the anomaly, are also observed in the experimental data. HF calculations consistently overestimate the oxygen 2p?2s band gap by almost a factor of two. Measured band gaps lie within the range of the three DFT functionals employed, with evidence that the description of exchange becomes more important as the cation size increases. Both HF and DFT calculations overestimate the oxygen valence bandwidths, with DFT giving more accurate predictions. Both observed and calculated bandwidths converge as the cation size increases, indicating that exchange-correlation effects become less important as the metallic ion becomes larger en_US
dc.publisher Amer Inst Physics en_US
dc.relation.hasversion Accepted manuscript version en_US
dc.relation.isbasedon en_US
dc.rights The following article has been submitted to/accepted by Journal Of Chemical Physics. After it is published, it will be found at en_US
dc.title Trends in the band structures of the group-I and -II oxides en_US
dc.parent Journal Of Chemical Physics en_US
dc.journal.volume 120 en_US
dc.journal.number 22 en_US
dc.publocation Melville, USA en_US
dc.identifier.startpage 10799 en_US
dc.identifier.endpage 10806 en_US INT en_US
dc.conference Verified OK en_US
dc.for 030600 en_US
dc.personcode 0000020210 en_US
dc.personcode 0000020356 en_US
dc.personcode 020323 en_US
dc.percentage 100 en_US Physical Chemistry (incl. Structural en_US
dc.classification.type FOR-08 en_US
dc.staffid 020323 en_US

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