@article{ISI:000332390000005,
 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 Fermi level values below
similar to 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.},
 article-number = {075205},
 author = {Malashevich, Andrei and Jain, Manish and Louie, Steven G.},
 doi = {10.1103/PhysRevB.89.075205},
 eissn = {2469-9969},
 issn = {2469-9950},
 journal = {PHYSICAL REVIEW B},
 month = {FEB 18},
 number = {7},
 orcid-numbers = {Jain, Manish/0000-0001-9329-6434},
 researcherid-numbers = {Jain, Manish/A-8303-2010},
 times-cited = {57},
 title = {First-principles DFT plus GW study of oxygen vacancies in rutile TiO2},
 unique-id = {ISI:000332390000005},
 volume = {89},
 year = {2014}
}