Electronic structure and Jahn-Teller instabilities in a single vacancy in Ge
Condensed Matter
Document identifier: oai:DiVA.org:ltu-7702
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10.1088/0953-8984/17/48/L02Keyword: Natural Sciences,
Mathematics,
Computational Mathematics,
Naturvetenskap,
Matematik,
Beräkningsmatematik,
Scientific Computing,
Teknisk-vetenskapliga beräkningarPublication year: 2005Relevant Sustainable Development Goals (SDGs):
The SDG label(s) above have been assigned by OSDG.aiAbstract: 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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identifier: oai:DiVA.org:ltu-7702
datestamp: 2021-04-19T12:21:06Z
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title: Electronic structure and Jahn-Teller instabilities in a single vacancy in Ge
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.
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lang: eng
authority: uka.se
topic:
Natural Sciences
Mathematics
Computational Mathematics
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lang: swe
authority: uka.se
topic:
Naturvetenskap
Matematik
Beräkningsmatematik
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lang: eng
authority: ltu
topic: Scientific Computing
genre: Research subject
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authority: ltu
topic: Teknisk-vetenskapliga beräkningar
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publication/journal-article
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note:
Published
6
Validerad; 2005; 20070215 (kani)
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Coutinho
J.
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affiliation: Department of Physics University of Aveiro Campus Santiago
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Jones
R.
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Torres
V.J.B.
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Barroso
M.
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Öberg
Sven
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Luleå tekniska universitet
Matematiska vetenskaper
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0953-8984
1361-648X
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