Abstract
We report calculations of the electronic structure of a model of TiO2 which contains oxygen vacancies. The model uses the full tight-binding model of Vos. We use a screened Coulomb potential and a soft positive core to describe the oxygen vacancy. We study the electronic density of states as a function of the thickness of a layer of TiO2 and of the number of oxygen vacancies up to 10% vacancies. We show that the structure of the density of states in the neighborhood of the conduction-band edge cannot be even approximately described by a crystal-field calculation involving only a few metal ions near the vacancy. The evolution of the density of states as the layer is made thicker is described.
Original language | English |
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Pages (from-to) | 10165-10170 |
Number of pages | 6 |
Journal | Physical Review B |
Volume | 41 |
Issue number | 14 |
DOIs | |
Publication status | Published - 1990 |
Externally published | Yes |
ASJC Scopus subject areas
- Condensed Matter Physics