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dc.contributor.authorWATSON, GRAEMEen
dc.date.accessioned2013-07-23T15:10:56Z
dc.date.available2013-07-23T15:10:56Z
dc.date.issued2006en
dc.date.submitted2006en
dc.identifier.citationNolan M. and Watson G.W., Hole localization in Al doped silica: A DFT+U description, Journal of Chemical Physics, 125, 14, 2006, 144701 - 144701en
dc.identifier.otherYen
dc.identifier.urihttp://hdl.handle.net/2262/66735
dc.descriptionPUBLISHEDen
dc.description.abstractDespite density functional theory (DFT) being the most widely used ab initio approach for studying the properties of oxide materials, the modeling of localized hole states in doped or defective oxides can be a challenge. The electronic hole formed when silica is doped with aluminum is such a defect, for which a DFT description of the atomic and electronic structures has previously been found to be inconsistent with experiment, while Hartree-Fock provides a consistent description. We have applied the DFT+U approach to this problem and find that the structural distortions around the dopant are consistent with experimental data as well as earlier cluster calculations using Hartree-Fock and perturbation theory. A hole state is found 1.1 eV (1.6 eV experimentally) above the top of the valence band with localization of spin on the oxygen atom which shows the elongated Al-O distance. A formation energy of 5.7 eV is found. We discuss implications for using DFT+U to model defective oxide systems with O 2p holes.en
dc.description.sponsorshipWe acknowledge support for this work from the Donors of the Petroleum Research Fund administered by the Ameri- can Chemical Society and Science Foundation Ireland Grant No. 04/BR/C0216 . We acknowledge the Trinity Centre for High Performance Computing for access to the TCHPC com- putational facilities through the IITAC project, funded by the HEA PRTLI cycle 3en
dc.format.extent144701en
dc.format.extent144701en
dc.language.isoenen
dc.relation.ispartofseriesJournal of Chemical Physicsen
dc.relation.ispartofseries125en
dc.relation.ispartofseries14en
dc.rightsYen
dc.subjectDFT+Uen
dc.subject.lcshDFT+Uen
dc.titleHole localization in Al doped silica: A DFT+U descriptionen
dc.typeJournal Articleen
dc.type.supercollectionscholarly_publicationsen
dc.type.supercollectionrefereed_publicationsen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/watsongen
dc.identifier.rssinternalid45577en
dc.identifier.doihttp://dx.doi.org/10.1063/1.2354468en
dc.identifier.orcid_id0000-0001-6732-9474en


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