First-principles DFT+GW study of oxygen vacancies in rutile TiO2
Materials Science
2014-07-23 v1
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.
Keywords
Cite
@article{arxiv.1407.5706,
title = {First-principles DFT+GW study of oxygen vacancies in rutile TiO2},
author = {Andrei Malashevich and Manish Jain and Steven G. Louie},
journal= {arXiv preprint arXiv:1407.5706},
year = {2014}
}