Journal
PHYSICAL REVIEW LETTERS
Volume 102, Issue 2, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.102.026402
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Funding
- NSF MRSEC [DMR05-20415]
- Nanoquanta Network of Excellence [NMP4-CT-2004500198]
- Deutsche Forschungsgemeinschaft
- UCSB-MPG Exchange
- NSF-IMI Program [DMR04-09848]
- San Diego Super-computer Center [DMR070072N]
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We present an improved method to calculate defect formation energies that overcomes the band-gap problem of Kohn-Sham density-functional theory (DFT) and reduces the self-interaction error of the local-density approximation (LDA) to DFT. We demonstrate for the silicon self-interstitial that combining LDA with quasiparticle energy calculations in the G(0)W(0) approach increases the defect formation energy of the neutral charge state by similar to 1.1 eV, which is in good agreement with diffusion Monte Carlo calculations (E. R. Batista , Phys. Rev. B 74, 121102(R) (2006); W.-K. Leung Phys. Rev. Lett. 83, 2351 (1999)). Moreover, the G(0)W(0)-corrected charge transition levels agree well with recent measurements.
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