First-principles study of thin TiOx and bulklike rutile nanowires

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dc.citation.epage125424-9en_US
dc.citation.issueNumber12en_US
dc.citation.spage125424-1en_US
dc.citation.volumeNumber80en_US
dc.contributor.authorÇakır, D.en_US
dc.contributor.authorGülseren, O.en_US
dc.date.accessioned2016-02-08T10:02:31Z
dc.date.available2016-02-08T10:02:31Z
dc.date.issued2009en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractWe have systematically investigated structural, electronic and magnetic properties of very thin TiOx (x=1,2) nanowires as well as bulklike (110) rutile nanowires by using the first-principles plane-wave pseudopotential calculations based on density functional theory. A large number of different possible structures have been searched via total-energy calculations in order to find the ground-state structures of these nanowires. Three-dimensional structures are more energetically stable than planar ones for both of the stoichiometries (i.e., x=1,2). The stability of TiOx nanowires is enhanced with its increasing radius as a result of reaching sufficient coordination number of Ti and O atoms. All stoichiometric TiO2 nanowires studied exhibit semiconducting behavior and have nonmagnetic ground state. There is a correlation between binding energy (Eb) and energy band gap (Eg) of TiO2nanowires. In general, Eb increases with increasing Eg. In TiO nanowires, both metallic and semiconductor nanowires result. In this case, in addition to paramagnetic TiO nanowires, there are also ferromagnetic ones. We have also studied the structural and electronic properties of bulklike rutile (110) nanowires. There is a crossover in terms of energetics, and bulklike nanowires are more stable than the thin nanowires for larger radius wires after a critical diameter. These (110) rutile nanowires are all semiconductors.en_US
dc.description.provenanceMade available in DSpace on 2016-02-08T10:02:31Z (GMT). No. of bitstreams: 1 bilkent-research-paper.pdf: 70227 bytes, checksum: 26e812c6f5156f83f0e77b261a471b5a (MD5) Previous issue date: 2009en
dc.identifier.doi10.1103/PhysRevB.80.125424en_US
dc.identifier.issn1550-235X
dc.identifier.urihttp://hdl.handle.net/11693/22619
dc.language.isoEnglishen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionofhttp://dx.doi.org/10.1103/PhysRevB.80.125424en_US
dc.source.titlePhysical Review B - Condensed Matter and Materials Physicsen_US
dc.subjectSemiconductorsen_US
dc.titleFirst-principles study of thin TiOx and bulklike rutile nanowiresen_US
dc.typeArticleen_US

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