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

M. Hedström, A. Schindlmayr, G. Schwarz, M. Scheffler, Physical Review Letters 97 (2006).

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Journal Article | Published | English
Author
Hedström, Magnus; Schindlmayr, ArnoLibreCat ; Schwarz, Günther; Scheffler, Matthias
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.
Publishing Year
Journal Title
Physical Review Letters
Volume
97
Issue
22
Article Number
226401
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eISSN
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Hedström M, Schindlmayr A, Schwarz G, Scheffler M. Quasiparticle corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110). Physical Review Letters. 2006;97(22). doi:10.1103/PhysRevLett.97.226401
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). https://doi.org/10.1103/PhysRevLett.97.226401
@article{Hedström_Schindlmayr_Schwarz_Scheffler_2006, title={Quasiparticle corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110)}, volume={97}, DOI={10.1103/PhysRevLett.97.226401}, number={22226401}, journal={Physical Review Letters}, publisher={American Physical Society}, author={Hedström, Magnus and Schindlmayr, Arno and Schwarz, Günther and Scheffler, Matthias}, year={2006} }
Hedström, Magnus, Arno Schindlmayr, Günther Schwarz, and Matthias Scheffler. “Quasiparticle Corrections to the Electronic Properties of Anion Vacancies at GaAs(110) and InP(110).” Physical Review Letters 97, no. 22 (2006). https://doi.org/10.1103/PhysRevLett.97.226401.
M. Hedström, A. Schindlmayr, G. Schwarz, and M. Scheffler, “Quasiparticle corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110),” Physical Review Letters, vol. 97, no. 22, 2006.
Hedström, Magnus, et al. “Quasiparticle Corrections to the Electronic Properties of Anion Vacancies at GaAs(110) and InP(110).” Physical Review Letters, vol. 97, no. 22, 226401, American Physical Society, 2006, doi:10.1103/PhysRevLett.97.226401.
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