Electronic structure and Jahn-Teller instabilities in a single vacancy in Ge

Condensed Matter

Document identifier: oai:DiVA.org:ltu-7702
Access full text here:10.1088/0953-8984/17/48/L02
Keyword: Natural Sciences, Mathematics, Computational Mathematics, Naturvetenskap, Matematik, Beräkningsmatematik, Scientific Computing, Teknisk-vetenskapliga beräkningar
Publication year: 2005
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Abstract:

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.

Authors

J. Coutinho

Department of Physics, University of Aveiro, Campus Santiago
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R. Jones

School of Physics, University of Exeter
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V.J.B. Torres

Department of Physics, University of Aveiro, Campus Santiago
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M. Barroso

Department of Physics, University of Aveiro, Campus Santiago
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Sven Öberg

Luleå tekniska universitet; Matematiska vetenskaper
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P.R. Briddon

School of Natural Science, University of Newcastle upon Tyne
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