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Interstitial transition atom impurities in silicon: electronic structure and lattice relaxation

Lindefelt, Ulf and Zunger, Alex (1984) In Journal of Physics C: Solid State Physics 17(34). p.6042-6047
Abstract
Both the electronic structure and the `breathing-mode' relaxation for tetrahedral interstitial 3D transition atom impurities in silicon are studied in the local-density approximation. The calculations show that although the interstitial 3d impurities constitute a very large perturbation locally, they interact rather weakly with the surrounding crystal in the sense that they perturb the spatial distribution of electrons on the surrounding atoms only weakly. A special pattern of relaxation is predicted, with an outward relaxation of the first-nearest neighbours and an inward relaxation of the second-nearest neighbours. It is explained in terms of the impurity-induced charge rearrangement.(19 refs)
Please use this url to cite or link to this publication:
author
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publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Physics C: Solid State Physics
volume
17
issue
34
pages
6042 - 6047
publisher
IOP Publishing
external identifiers
  • scopus:0343668419
ISSN
0022-3719
DOI
10.1088/0022-3719/17/34/007
language
English
LU publication?
no
additional info
DOI: 10.1088/0022-3719/17/34/007
id
67b8b7b7-cf33-4ed3-83c4-1e9a6acb6c6e (old id 8831953)
date added to LUP
2016-04-04 09:39:24
date last changed
2021-01-03 06:42:58
@article{67b8b7b7-cf33-4ed3-83c4-1e9a6acb6c6e,
  abstract     = {{Both the electronic structure and the `breathing-mode' relaxation for tetrahedral interstitial 3D transition atom impurities in silicon are studied in the local-density approximation. The calculations show that although the interstitial 3d impurities constitute a very large perturbation locally, they interact rather weakly with the surrounding crystal in the sense that they perturb the spatial distribution of electrons on the surrounding atoms only weakly. A special pattern of relaxation is predicted, with an outward relaxation of the first-nearest neighbours and an inward relaxation of the second-nearest neighbours. It is explained in terms of the impurity-induced charge rearrangement.(19 refs)}},
  author       = {{Lindefelt, Ulf and Zunger, Alex}},
  issn         = {{0022-3719}},
  language     = {{eng}},
  number       = {{34}},
  pages        = {{6042--6047}},
  publisher    = {{IOP Publishing}},
  series       = {{Journal of Physics C: Solid State Physics}},
  title        = {{Interstitial transition atom impurities in silicon: electronic structure and lattice relaxation}},
  url          = {{http://dx.doi.org/10.1088/0022-3719/17/34/007}},
  doi          = {{10.1088/0022-3719/17/34/007}},
  volume       = {{17}},
  year         = {{1984}},
}