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          Institute: Fritz-Haber-Institut     Collection: Theory     Display Documents



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ID: 395829.0, Fritz-Haber-Institut / Theory
Defect formation energies without the band-gap problem: Combining density-functional theory and the GW approach for the silicon self-interstitial
Authors:Rinke, Patrick; Janotti, Anderson; Scheffler, Matthias; Van de Walle, Chris G.
Language:English
Date of Publication (YYYY-MM-DD):2009-01-14
Title of Journal:Physical Review Letters
Journal Abbrev.:Phys. Rev. Lett.
Volume:102
Issue / Number:2
Start Page:026402-1
End Page:026402-4
Review Status:Peer-review
Audience:Experts Only
Abstract / Description: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 localdensity 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.
External Publication Status:published
Document Type:Article
Communicated by:Matthias Scheffler
Affiliations:Fritz-Haber-Institut/Theory
External Affiliations:Materials Department, University of California, Santa Barbara, California 93106, USA

Chemistry Department, University of California, Santa Barbara, California 93106, USA
Identifiers:DOI:http://dx.doi.org/10.1103/PhysRevLett.102.026402
URL:http://scitation.aip.org/getabs/servlet/GetabsServ... [Open Access]
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0812.2492v1.pdf  [437,00 Kb] [Comment:arXiv:0812.2492v1 [cond-mat.mtrl-sci] 12 Dec 2008]  
 
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