First-principles DFT+GW study of oxygen vacancies in rutile TiO2

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.

References in corpus (3)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Defect Formation Energies without the Band-Gap Problem: Combining DFT and GW for the Silicon Self-Interstitial
• Quasiparticle Corrections to the Electronic Properties of Anion Vacancies at GaAs(110) and InP(110)

Cited by in corpus (5)

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• First-principles DFT + GW study of the Te antisite in CdTe
• The color center singlet state of oxygen vacancies in TiO${}_2$
• Reformulation of DFT+U as a pseudo-hybrid Hubbard density functional
• General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides