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xiaoyaobeiji

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Abstract
Experimental observations indicate that removing bridging oxygen atoms from the TiO2 rutile (110) surface produces a localised state approximately 0.7 eV below the conduction band. The corresponding excess electron density is thought to localise on the pair of Ti atoms neighbouring the vacancy; formally giving two Ti3+ sites. We consider the electronic structure and geometry of the oxygen deficient TiO2 rutile (110) surface using both gradient-corrected density functional theory (GGA DFT) and DFT corrected for on-site Coulomb interactions (GGA + U) to allow a direct comparison of the two methods. We show that GGA fails to predict the experimentally observed electronic structure, in agreement with previous uncorrected DFT calculations on this system. Introducing the +U term encourages localisation
of the excess electronic charge, with the qualitative distribution depending on the value of U. For low values of U (64.0 eV) the charge localises in the sub-surface layers occupied in the GGA solution at arbitrary Ti sites, whereas higher values of U (P4.2 eV) predict strong localisation with the excess electronic charge mainly on the two Ti atoms neighbouring the vacancy. The precise charge distribution for these larger U values is found to differ from that predicted by previous hybrid-DFT calculations
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A DFT + U description of oxygen vacancies
at the TiO2rutile (1 1 0) surface

[ Last edited by xiaoyaobeiji on 2013-4-1 at 09:37 ]

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xiaoyaobeiji

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