---
_id: '18593'
abstract:
- lang: eng
  text: We present a quantitative parameter-free method for calculating defect states
    and charge-transition levels of point defects in semiconductors. It combines the
    strength of density-functional theory for ground-state total energies with quasiparticle
    corrections to the excitation spectrum obtained from many-body perturbation theory.
    The latter is implemented within the G0W0 approximation, in which the electronic
    self-energy is constructed non-self-consistently from the Green’s function of
    the underlying Kohn–Sham system. The method is general and applicable to arbitrary
    bulk or surface defects. As an example we consider anion vacancies at the (110)
    surfaces of III–V semiconductors. Relative to the Kohn–Sham eigenvalues in the
    local-density approximation, the quasiparticle corrections open the fundamental
    band gap and raise the position of defect states inside the gap. As a consequence,
    the charge-transition levels are also pushed to higher energies, leading to close
    agreement with the available experimental data.
author:
- first_name: Arno
  full_name: Schindlmayr, Arno
  id: '458'
  last_name: Schindlmayr
  orcid: 0000-0002-4855-071X
- first_name: Matthias
  full_name: Scheffler, Matthias
  last_name: Scheffler
citation:
  ama: 'Schindlmayr A, Scheffler M. Quasiparticle calculations for point defects at
    semiconductor surfaces. In: Drabold DA, Estreicher SK, eds. <i>Theory of Defects
    in Semiconductors</i>. Vol 104. Topics in Applied Physics. Berlin, Heidelberg:
    Springer; 2007:165-192. doi:<a href="https://doi.org/10.1007/11690320_8">10.1007/11690320_8</a>'
  apa: 'Schindlmayr, A., &#38; Scheffler, M. (2007). Quasiparticle calculations for
    point defects at semiconductor surfaces. In D. A. Drabold &#38; S. K. Estreicher
    (Eds.), <i>Theory of Defects in Semiconductors</i> (Vol. 104, pp. 165–192). Berlin,
    Heidelberg: Springer. <a href="https://doi.org/10.1007/11690320_8">https://doi.org/10.1007/11690320_8</a>'
  bibtex: '@inbook{Schindlmayr_Scheffler_2007, place={Berlin, Heidelberg}, series={Topics
    in Applied Physics}, title={Quasiparticle calculations for point defects at semiconductor
    surfaces}, volume={104}, DOI={<a href="https://doi.org/10.1007/11690320_8">10.1007/11690320_8</a>},
    booktitle={Theory of Defects in Semiconductors}, publisher={Springer}, author={Schindlmayr,
    Arno and Scheffler, Matthias}, editor={Drabold, David A. and Estreicher, Stefan
    K.Editors}, year={2007}, pages={165–192}, collection={Topics in Applied Physics}
    }'
  chicago: 'Schindlmayr, Arno, and Matthias Scheffler. “Quasiparticle Calculations
    for Point Defects at Semiconductor Surfaces.” In <i>Theory of Defects in Semiconductors</i>,
    edited by David A. Drabold and Stefan K. Estreicher, 104:165–92. Topics in Applied
    Physics. Berlin, Heidelberg: Springer, 2007. <a href="https://doi.org/10.1007/11690320_8">https://doi.org/10.1007/11690320_8</a>.'
  ieee: 'A. Schindlmayr and M. Scheffler, “Quasiparticle calculations for point defects
    at semiconductor surfaces,” in <i>Theory of Defects in Semiconductors</i>, vol.
    104, D. A. Drabold and S. K. Estreicher, Eds. Berlin, Heidelberg: Springer, 2007,
    pp. 165–192.'
  mla: Schindlmayr, Arno, and Matthias Scheffler. “Quasiparticle Calculations for
    Point Defects at Semiconductor Surfaces.” <i>Theory of Defects in Semiconductors</i>,
    edited by David A. Drabold and Stefan K. Estreicher, vol. 104, Springer, 2007,
    pp. 165–92, doi:<a href="https://doi.org/10.1007/11690320_8">10.1007/11690320_8</a>.
  short: 'A. Schindlmayr, M. Scheffler, in: D.A. Drabold, S.K. Estreicher (Eds.),
    Theory of Defects in Semiconductors, Springer, Berlin, Heidelberg, 2007, pp. 165–192.'
date_created: 2020-08-28T16:43:51Z
date_updated: 2022-01-06T06:53:41Z
ddc:
- '530'
doi: 10.1007/11690320_8
editor:
- first_name: David A.
  full_name: Drabold, David A.
  last_name: Drabold
- first_name: Stefan K.
  full_name: Estreicher, Stefan K.
  last_name: Estreicher
extern: '1'
external_id:
  isi:
  - '000241944900008'
file:
- access_level: closed
  content_type: application/pdf
  creator: schindlm
  date_created: 2020-08-28T16:49:56Z
  date_updated: 2020-08-30T15:42:34Z
  description: © 2007 Springer-Verlag, Berlin, Heidelberg
  file_id: '18594'
  file_name: Schindlmayr-Scheffler2007_Chapter_QuasiparticleCalculationsForPo.pdf
  file_size: 649066
  relation: main_file
  title: Quasiparticle calculations for point defects at semiconductor surfaces
file_date_updated: 2020-08-30T15:42:34Z
has_accepted_license: '1'
intvolume: '       104'
isi: '1'
language:
- iso: eng
page: 165-192
place: Berlin, Heidelberg
publication: Theory of Defects in Semiconductors
publication_identifier:
  eisbn:
  - 978-3-540-33401-9
  eissn:
  - 1437-0859
  isbn:
  - 978-3-540-33400-2
  issn:
  - 0303-4216
publication_status: published
publisher: Springer
quality_controlled: '1'
series_title: Topics in Applied Physics
status: public
title: Quasiparticle calculations for point defects at semiconductor surfaces
type: book_chapter
user_id: '458'
volume: 104
year: '2007'
...