期刊
PHYSICAL REVIEW B
卷 89, 期 7, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.89.075205
关键词
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资金
- National Science Foundation [DMR10-1006184]
- Lawrence Berkeley National Laboratory (LBNL)
- Department of Energy (DOE), Office of Basic Energy Sciences [DE-AC02-05CH11231]
- Advanced Scientific Computing Research at LBNL [DE-AC02-05CH11231]
- Simons Foundation
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1006184] Funding Source: National Science Foundation
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.
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