Electronic structure and Jahn–Teller instabilities in a single vacancy in Ge
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...
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Published in | Journal of physics. Condensed matter Vol. 17; no. 48; pp. L521 - L527 |
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Main Authors | , , , , , |
Format | Journal Article |
Language | English |
Published |
Bristol
IOP Publishing
07.12.2005
Institute of Physics |
Subjects | |
Online Access | Get full text |
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Summary: | 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+0.2eV, E(=/-) = Ec-0.5eV and &E({equiv }{/}{=})=E_{{c}}-0.3 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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Bibliography: | ObjectType-Article-2 SourceType-Scholarly Journals-1 ObjectType-Feature-1 content type line 23 |
ISSN: | 0953-8984 1361-648X 1361-648X |
DOI: | 10.1088/0953-8984/17/48/L02 |