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• W1973921934 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 $mathrm{DFT}+GW$ 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 $ensuremath{sim}2.8$ 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." @default.
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• W1973921934 date "2014-02-18" @default.
• W1973921934 modified "2023-09-23" @default.
• W1973921934 title "First-principles<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:mi>DFT</mml:mi><mml:mo>+</mml:mo><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>study of oxygen vacancies in rutile<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mtext>TiO</mml:mtext><mml:mn>2</mml:mn></mml:msub></mml:math>" @default.
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• W1973921934 doi "https://doi.org/10.1103/physrevb.89.075205" @default.
• W1973921934 hasPublicationYear "2014" @default.
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