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Electronic structure and Jahn-Teller instabilities in a single vacancy in Ge
Department of Physics, University of Aveiro, Campus Santiago.
School of Physics, University of Exeter.
Department of Physics, University of Aveiro, Campus Santiago.
Department of Physics, University of Aveiro, Campus Santiago.
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2005 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 17, no 48, p. L521-L527Article in journal (Refereed) Published
Abstract [en]

Density functional modelling studies of the single vacancy in large Ge clusters are presented. We take a careful look at the origin of Jahn-Teller instabilities as a function of the vacancy net charge, resulting in a variety of structural relaxations. By comparing electron affinities of the vacancy with those from defects with well established gap states, we were able to estimate three acceptor states for the vacancy at E(-/0) ≤ Ev+0.2 eV, E(≤/-) ≤ Ec-0.5 eV and eV. As opposed to the Si vacancy, the defect in Ge is not a donor. We also show that these dissimilarities have fundamental consequences for the electronic/atomic picture of other centres, such as transition metals in germanium crystals.

Place, publisher, year, edition, pages
2005. Vol. 17, no 48, p. L521-L527
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-7702DOI: 10.1088/0953-8984/17/48/L02ISI: 000234268600002Scopus ID: 2-s2.0-27844478163Local ID: 61dc7230-bcf8-11db-9be7-000ea68e967bOAI: oai:DiVA.org:ltu-7702DiVA, id: diva2:980592
Note
Validerad; 2005; 20070215 (kani)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved

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Öberg, Sven

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