Defect Formation Energies without the Band-Gap Problem: Combining DFT and GW for the Silicon Self-Interstitial

Details Defect Formation Energies without the Band-Gap Problem: Combining DFT and GW for the Silicon Self-Interstitial Defect Formation Energies without the Band-Gap Problem: Combining DFT and GW for the Silicon Self-Interstitial

2008-12-12

arxiv.org/abs/0812.2492v1

Phys. Rev. Lett. 102, 026402 (2009)

Physics

Condensed Matter

Materials Science

4 pages including 3 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.html

Scientific paper

10.1103/PhysRevLett.102.026402

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 G0W0 approach increases the defect formation energy of the neutral charge state by ~1.1 eV, which is in good agreement with diffusion Monte Carlo calculations (E. R. Batista et al. Phys. Rev. B 74, 121102(R) (2006), W.-K. Leung et al. Phys. Rev. Lett. 83, 2351 (1999)). Moreover, the G0W0-corrected charge transition levels agree well with recent measurements.

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