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  Quasiparticle corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110)

Hedström, M., Schindlmayr, A., Schwarz, G., & Scheffler, M. (2006). Quasiparticle corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110). Physical Review Letters, 97(22): 226401. doi:10.1103/PhysRevLett.97.226401.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0011-031D-2 Version Permalink: https://hdl.handle.net/21.11116/0000-0005-E705-1
Genre: Journal Article

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 Creators:
Hedström, Magnus1, Author           
Schindlmayr, Arno1, Author           
Schwarz, Günther1, Author           
Scheffler, Matthias1, Author           
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1Theory, Fritz Haber Institute, Max Planck Society, ou_634547              

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 Abstract: We propose a new method for calculating optical defect levels and thermodynamic charge-transition levels of point defects in semiconductors, which includes quasiparticle corrections to the Kohn-Sham eigenvalues of density-functional theory. Its applicability is demonstrated for anion vacancies at the (110) surfaces of III–V semiconductors. We find the (+/0) charge-transition level to be 0.49 eV above the surface valence-band maximum for GaAs(110) and 0.82 eV for InP(110). The results show a clear improvement over the local-density approximation and agree closely with an experimental analysis.

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Language(s): eng - English
 Dates: 2006-11-28
 Publication Status: Issued
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 Rev. Type: Peer
 Identifiers: eDoc: 291440
DOI: 10.1103/PhysRevLett.97.226401
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Title: Physical Review Letters
  Alternative Title : Phys. Rev. Lett.
Source Genre: Journal
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Pages: - Volume / Issue: 97 (22) Sequence Number: 226401 Start / End Page: - Identifier: -