Interstitial transition atom impurities in silicon: electronic structure and lattice relaxation
(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:
https://lup.lub.lu.se/record/8831953
- author
- Lindefelt, Ulf and Zunger, Alex
- publishing date
- 1984
- 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}}, }