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dc.contributor.authorMete, E.en_US
dc.contributor.authorGülseren, O.en_US
dc.contributor.authorEllialtıoǧlu, Ş.en_US
dc.date.accessioned2016-02-08T10:03:04Z
dc.date.available2016-02-08T10:03:04Z
dc.date.issued2009en_US
dc.identifier.issn1550-235X
dc.identifier.urihttp://hdl.handle.net/11693/22662
dc.description.abstractWe have used density functional theory calculations based on the projector augmented wave method to investigate the electronic structure of Au-incorporated anatase TiO2 001 surface. Due to the coordination with several level oxygens, Au atoms can be encapsulated inside TiO2 slab. Au is adsorbed over the surface Ti-O bond, so-called the bridge site on anatase TiO2 001-1 1 surface. However, for 0.25 monolayer coverage, Au atoms energetically prefer to stay at 0.64 Å above the midpoint of the two surface oxygens which is significantly closer to the surface layer. When implanted inside the slab for full coverage, Au forms parallel metallic wires inside TiO2 lattice where interlayer distances increase due to local segregation. Au brings half-filled impurity states into the band gap leading to metallization, in addition to other filled surface and impurity bands within the gap. These Au-driven Fermi-level-pinning gap states are close to, or even in some cases inside, the conduction band of the host slab. On the other hand, if Au is substituted for the surface Ti atom, Fermi level falls lower in the gap closer to the valence-band top.en_US
dc.language.isoEnglishen_US
dc.source.titlePhysical Review B - Condensed Matter and Materials Physicsen_US
dc.relation.isversionofhttp://dx.doi.org/10.1103/PhysRevB.80.035422en_US
dc.subjectDensity functional theoryen_US
dc.titleModification of TiO2 (001) surface electronic structure by Au impurity investigated with density functional theoryen_US
dc.typeArticleen_US
dc.departmentDepartment of Physicsen_US
dc.citation.spage035422-1en_US
dc.citation.epage035422-9en_US
dc.citation.volumeNumber80en_US
dc.citation.issueNumber3en_US
dc.identifier.doi10.1103/PhysRevB.80.035422en_US
dc.publisherAmerican Physical Societyen_US


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