The interplay between dopants and oxygen vacancies in the magnetism of V-doped TiO2
KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Materials Science and Engineering Program
Computational Physics and Materials Science (CPMS)
Permanent link to this recordhttp://hdl.handle.net/10754/561835
MetadataShow full item record
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.
SponsorsThis 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).
- Charge compensation in trivalent cation doped bulk rutile TiO2.
- Authors: Iwaszuk A, Nolan M
- Issue date: 2011 Aug 24
- Electronic properties of vanadium-doped TiO2.
- Authors: Islam MM, Bredow T, Gerson A
- Issue date: 2011 Dec 9
- Density functional theory based first-principle calculation of Nb-doped anatase TiO2 and its interactions with oxygen vacancies and interstitial oxygen.
- Authors: Kamisaka H, Hitosugi T, Suenaga T, Hasegawa T, Yamashita K
- Issue date: 2009 Jul 21
- O2 evolution on a clean partially reduced rutile TiO2(110) surface and on the same surface precovered with Au1 and Au2: the importance of spin conservation.
- Authors: Chrétien S, Metiu H
- Issue date: 2008 Aug 21
- The influence of defects on Mo-doped TiO2 by first-principles studies.
- Authors: Yu X, Hou T, Sun X, Li Y
- Issue date: 2012 Apr 23