| Title: | First-principles calculation of electronic structure of V-doped anatase TiO2
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| Authors: | R. Long and N.J. English, 2010 |
| Abstract: | The energetic and electronic structures of V-doped anatase TiO2 have been investigated systematically by the GGA+U approach, including replacement of Ti by V in the absence and presence of oxygen vacancies and the presence of an interstitial site. It was found that V should exist as a V4+ ion in the replacement of Ti in the anatase lattice, the electron transitions of which to the conduction band from V 3d states are responsible for the experimentally observed visible light absorption. The influence of V dopant concentration on the electronic and magnetic properties is also discussed, such as the influence of the U value in systems containing oxygen vacancies and spin flip phenomena for interstitial V-doping. |
| ICHEC Project: | Simulation of photo-electronic excitation in titania nanofilms |
| Publication: | Chem.Phys.Chem., 11(12), 2606-2611 |
| URL: | http://onlinelibrary.wiley.com/doi/10.1002/cphc.201000329/abstract |
| Keywords: | density functional calculations;electronic structure;interstitial sites;oxygen vacancies;titanium dioxide |
| Status: | Published |
