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

Malashevich, Andrei and Jain, Manish and Louie, Steven G (2014) First-principles DFT plus GW study of oxygen vacancies in rutile TiO2. In: PHYSICAL REVIEW B, 89 (7).

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Official URL: http://dx.doi.org/10.1103/PhysRevB.89.075205


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.

Item Type: Journal Article
Additional Information: Copyright for this article belongs to the AMER PHYSICAL SOC, USA
Department/Centre: Division of Physical & Mathematical Sciences > Physics
Date Deposited: 24 Apr 2014 07:15
Last Modified: 24 Apr 2014 07:15
URI: http://eprints.iisc.ac.in/id/eprint/48861

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