Journal Article

PreJuSER-40600

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Cd-vacancy and Cd-interstitial complexes in Si and Ge

Höhler, H.FZJ* ; Atodiresei, N.FZJ* ; Schroeder, K.FZJ* ; Zeller, R.FZJ* ; Dederichs, P. H.FZJ*

2004
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/1379  doi:10.1103/PhysRevB.70.155313

Abstract: The electrical-field gradient (EFG), measured, e.g., in perturbed angular correlation experiments, gives particularly useful information about the interaction of probe atoms like In-111/Cd-111 with other defects. The interpretation of the EFG is, however, a difficult task. This paper aims at understanding the interaction of Cd impurities with vacancies and interstitials in Si and Ge, which represents a controversial issue. We apply two complementary ab initio methods in the framework of density-functional theory, (i) the all electron Korringa-Kohn-Rostoker Green function method and (ii) the pseudopotential-plane-wave method, to search for the correct local geometry. Surprisingly we find that both in Si and Ge the substitutional Cd-vacancy complex is unstable and relaxes to a split-vacancy complex with the Cd on the bond-center site. This complex has a very small EFG, allowing a unique assignment of the small measured EFGs of 54 MHz in Ge and 28 MHz in Si. Also, for the Cd-self-interstitial complex we obtain a highly symmetrical split configuration with large EFG's, being in reasonable agreement with experiments.

Keyword(s): J

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Theorie III (IFF-TH-III)
2. Center of Nanoelectronic Systems for Information Technology (CNI)
3. Theorie I (IFF-TH-I)

Research Program(s):

1. Kondensierte Materie (M02)

Appears in the scientific report 2004
Notes: This version is available at the following Publisher URL: http://prb.aps.org

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