Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2011-06-04
J. Phys.: Condens. Matter 23 (2011) 276005
Physics
Condensed Matter
Strongly Correlated Electrons
11 pages, 4 figures To appear J. Phys.: Condens. Matter
Scientific paper
10.1088/0953-8984/23/27/276005
The electronic and magnetic properties of TiO$_2$, TiO$_{1.75}$, TiO$_{1.75}$N$_{0.25}$, and TiO$_{1.75}$F$_{0.25}$ compounds have been studied by using \emph{ab initio} electronic structure calculations. TiO$_2$ is found to evolve from a wide-band-gap semiconductor to a narrow-band-gap semiconductor to a half-metallic state and finally to a metallic state with oxygen vacancy, N-doping and F-doping, respectively. Present work clearly shows the robust magnetic ground state for N- and F-doped TiO$_2$. The N-doping gives rise to magnetic moment of $\sim$0.4 $\mu_B$ at N-site and $\sim$0.1 $\mu_B$ each at two neighboring O-sites, whereas F-doping creates a magnetic moment of $\sim$0.3 $\mu_B$ at the nearest Ti atom. Here we also discuss the possible cause of the observed magnetic states in terms of the spatial electronic charge distribution of Ti, N and F atoms responsible for bond formation.
Choudhary R. J.
Pandey Sudhir K.
No associations
LandOfFree
Effect of non-magnetic impurities on the magnetic states of anatase TiO$_2$ does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Effect of non-magnetic impurities on the magnetic states of anatase TiO$_2$, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Effect of non-magnetic impurities on the magnetic states of anatase TiO$_2$ will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-7103