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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)
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author
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
Institute of Physics
external identifiers
  • scopus:0343668419
ISSN
0022-3719
DOI
10.1088/0022-3719/17/34/007
language
English
LU publication?
no
id
67b8b7b7-cf33-4ed3-83c4-1e9a6acb6c6e (old id 8831953)
date added to LUP
2016-03-04 09:47:29
date last changed
2017-02-26 04:28:39
@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    = {Institute of Physics},
  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},
  volume       = {17},
  year         = {1984},
}