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

Lookup NU author(s): Dr Jose Coutinho, Professor Patrick Briddon


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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. © 2005 IOP Publishing Ltd.

Publication metadata

Author(s): Coutinho J, Jones R, Torres VJB, Barroso M, Oberg S, Briddon PR

Publication type: Article

Publication status: Published

Journal: Journal of Physics: Condensed Matter

Year: 2005

Volume: 17

Issue: 48

Pages: L521-L527

ISSN (print): 0953-8984

ISSN (electronic): 1361-648X

Publisher: Institute of Physics Publishing Ltd


DOI: 10.1088/0953-8984/17/48/L02


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