The interplay between dopants and oxygen vacancies in the magnetism of V-doped TiO2

Handle URI:
http://hdl.handle.net/10754/561835
Title:
The interplay between dopants and oxygen vacancies in the magnetism of V-doped TiO2
Authors:
Grau-Crespo, Ricardo; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
Density functional theory calculations indicate that the incorporation of V into Ti lattice positions of rutile TiO2 leads to magnetic V 4 + species, but the extension and sign of the coupling between dopant moments confirm that ferromagnetic order cannot be reached via low-concentration doping in the non-defective oxide. Oxygen vacancies can introduce additional magnetic centres, and we show here that one of the effects of vanadium doping is to reduce the formation energies of these defects. In the presence of both V dopants and O vacancies all the spins tend to align with the same orientation. We conclude that V doping favours the ferromagnetic behaviour of TiO2 not only by introducing spins associated with the dopant centres but also by increasing the concentration of oxygen vacancies with respect to the pure oxide. © 2001 IOP Publishing Ltd.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)
Publisher:
IOP Publishing
Journal:
Journal of Physics Condensed Matter
Issue Date:
3-Aug-2011
DOI:
10.1088/0953-8984/23/33/334216
PubMed ID:
21813944
Type:
Article
ISSN:
09538984
Sponsors:
This work made use of the facilities of HECToR, the UK's national high-performance computing service, via RGC's membership of the UK's HPC Materials Chemistry Consortium, which is funded by EPSRC (EP/F067496).
Additional Links:
http://arxiv.org/abs/arXiv:1105.1289v1
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorGrau-Crespo, Ricardoen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-03T09:32:03Zen
dc.date.available2015-08-03T09:32:03Zen
dc.date.issued2011-08-03en
dc.identifier.issn09538984en
dc.identifier.pmid21813944en
dc.identifier.doi10.1088/0953-8984/23/33/334216en
dc.identifier.urihttp://hdl.handle.net/10754/561835en
dc.description.abstractDensity functional theory calculations indicate that the incorporation of V into Ti lattice positions of rutile TiO2 leads to magnetic V 4 + species, but the extension and sign of the coupling between dopant moments confirm that ferromagnetic order cannot be reached via low-concentration doping in the non-defective oxide. Oxygen vacancies can introduce additional magnetic centres, and we show here that one of the effects of vanadium doping is to reduce the formation energies of these defects. In the presence of both V dopants and O vacancies all the spins tend to align with the same orientation. We conclude that V doping favours the ferromagnetic behaviour of TiO2 not only by introducing spins associated with the dopant centres but also by increasing the concentration of oxygen vacancies with respect to the pure oxide. © 2001 IOP Publishing Ltd.en
dc.description.sponsorshipThis work made use of the facilities of HECToR, the UK's national high-performance computing service, via RGC's membership of the UK's HPC Materials Chemistry Consortium, which is funded by EPSRC (EP/F067496).en
dc.publisherIOP Publishingen
dc.relation.urlhttp://arxiv.org/abs/arXiv:1105.1289v1en
dc.titleThe interplay between dopants and oxygen vacancies in the magnetism of V-doped TiO2en
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalJournal of Physics Condensed Matteren
dc.contributor.institutionDepartment of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdomen
dc.identifier.arxividarXiv:1105.1289en
kaust.authorSchwingenschlögl, Udoen

Related articles on PubMed

All Items in KAUST are protected by copyright, with all rights reserved, unless otherwise indicated.