First-principles DFT+GW study of oxygen vacancies in rutile TiO$_2$

Abstract

We perform first-principles calculations of the quasiparticle defect states, charge transition levels, and formation energies of oxygen vacancies in rutile titanium dioxide. The calculations are done within the recently developed combined DFT+GW formalism, including the necessary electrostatic corrections for the supercells with charged defects. We find the oxygen vacancy to be a negative $U$ defect, where $U$ is the defect electron addition energy. For the values of Fermi level below ∼2.8 eV (relative to the valence band maximum) we find the $+2$ charge state of the vacancy to be the most stable, while above 2.8 eV we find that the neutral charge state is the most stable.

Publication
Physical Review B 89, 075205 (2014).
Date
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