Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
10726846 | Physics Letters A | 2014 | 6 Pages |
Abstract
The electronic states and formation energies of four types of lattice point defects in rutile TiO2 are studied using the first-principles calculations. The existence of oxygen vacancy leads to a deep donor defect level in the forbidden band, while the Ti interstitial forms two local states. It is predicted that oxygen vacancy prefers to combine with Ti-interstitial to form VO-Tii dimer by a partial 3d electron transfer from the Tii to its neighboring VO. The charge distribution between a Ti interstitial and its neighboring Ti ions partially shields the Coulomb interactions. Lastly, optical properties of these defective lattices are discussed.
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Physical Sciences and Engineering
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Authors
H.X. Zhu, P.X. Zhou, X. Li, J.-M. Liu,