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Symmetric lattice distortions around deep-level impurities in semiconductors: Vacancy and substitutional Cu in silicon

Lindefelt, Ulf (1983) In Physical Review B (Condensed Matter and Materials Physics) 28(8). p.4510-4518
Abstract
A model based on the electrostatic Hellmann-Feynman theorem and an empirical valence-force potential has been used to study breathing-mode distortions around the vacancy and substitutional Cu in silicon. The calculation of the forces driving the distortion is based on a self-consistent calculation of the charge-density perturbation. In both cases considered, the author finds an outward breathing-mode distortion of the lattice. By using a Cubic-harmonics expansion of the charge density, the structure of the forces can be examined. It is found that the outward breathing-mode distortion is caused mainly by the reduced charge anisotropy around the defect, which is a result of the defect-induced deficiency in the number of valence electrons.... (More)
A model based on the electrostatic Hellmann-Feynman theorem and an empirical valence-force potential has been used to study breathing-mode distortions around the vacancy and substitutional Cu in silicon. The calculation of the forces driving the distortion is based on a self-consistent calculation of the charge-density perturbation. In both cases considered, the author finds an outward breathing-mode distortion of the lattice. By using a Cubic-harmonics expansion of the charge density, the structure of the forces can be examined. It is found that the outward breathing-mode distortion is caused mainly by the reduced charge anisotropy around the defect, which is a result of the defect-induced deficiency in the number of valence electrons. Distortion amplitudes and the spatial extension of the distortion fields are also calculated for the fully relaxed lattice.(38 refs) (Less)
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author
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review B (Condensed Matter and Materials Physics)
volume
28
issue
8
pages
4510 - 4518
publisher
American Physical Society
external identifiers
  • Scopus:0043281297
ISSN
1098-0121
DOI
10.1103/PhysRevB.28.4510
language
English
LU publication?
no
id
b49835a5-e504-41b2-ac73-1d60a0fd6b65 (old id 8831962)
date added to LUP
2016-03-04 09:49:36
date last changed
2016-11-02 15:14:30
@misc{b49835a5-e504-41b2-ac73-1d60a0fd6b65,
  abstract     = {A model based on the electrostatic Hellmann-Feynman theorem and an empirical valence-force potential has been used to study breathing-mode distortions around the vacancy and substitutional Cu in silicon. The calculation of the forces driving the distortion is based on a self-consistent calculation of the charge-density perturbation. In both cases considered, the author finds an outward breathing-mode distortion of the lattice. By using a Cubic-harmonics expansion of the charge density, the structure of the forces can be examined. It is found that the outward breathing-mode distortion is caused mainly by the reduced charge anisotropy around the defect, which is a result of the defect-induced deficiency in the number of valence electrons. Distortion amplitudes and the spatial extension of the distortion fields are also calculated for the fully relaxed lattice.(38 refs)},
  author       = {Lindefelt, Ulf},
  issn         = {1098-0121},
  language     = {eng},
  number       = {8},
  pages        = {4510--4518},
  publisher    = {ARRAY(0x83137e8)},
  series       = {Physical Review B (Condensed Matter and Materials Physics)},
  title        = {Symmetric lattice distortions around deep-level impurities in semiconductors: Vacancy and substitutional Cu in silicon},
  url          = {http://dx.doi.org/10.1103/PhysRevB.28.4510},
  volume       = {28},
  year         = {1983},
}