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

Preprint

12 December 2008

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.0812.2492

Abstract

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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Version 1, 2008-12-12, ArXiv
Published version: Physical Review Letters, 102 (2), 026402.

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