This title appears in the Scientific Report :
2000
In-donor complexes in Si and Ge : structure and electric field gradients
In-donor complexes in Si and Ge : structure and electric field gradients
The electronic and geometrical structure of neutral InD (D = P, As, Sb) acceptor-donor pairs in silicon and germanium is studied using two complementary ab-initio methods, i.e. the all-electron Koninga-Kohn-Rostoker (KKR) Green's function method and the pseudopotential ab-initio molecular dynam...
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Personal Name(s): | Settels, A. |
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Schroeder, K. / Korhonen, T. / Papanikolaou, N. / Aretz, M. / Zeller, R. / Dederichs, P. H. | |
Contributing Institute: |
Institut für Festkörperforschung; IFF |
Published in: | Solid state communications, 113 (2000) S. 239 |
Imprint: |
New York, NY [u.a.]
Elsevier Science
2000
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Physical Description: |
239 |
Document Type: |
Journal Article |
Research Program: |
Festkörperforschung für die Informationstechnik Elektronische Struktur von Festkörpern, Oberflächen und Schichtsystemen |
Series Title: |
Solid State Communications
113 |
Subject (ZB): | |
Publikationsportal JuSER |
The electronic and geometrical structure of neutral InD (D = P, As, Sb) acceptor-donor pairs in silicon and germanium is studied using two complementary ab-initio methods, i.e. the all-electron Koninga-Kohn-Rostoker (KKR) Green's function method and the pseudopotential ab-initio molecular dynamics method. Furthermore the electric field gradients are predicted at the in sites, which can be measured by PAC experiments using the Cd-117/In-117 probe. The results for the InD pairs are compared with the geometrical structures and in particular with the electric field gradients of the isoelectronic [CdD](-) complexes in silicon and germanium. The lattice relaxations calculated by both theoretical methods for the InD complexes agree quite well and are similar to the relaxations for the [CdD](-) complexes, which have been studied extensively in PAC experiments using the In-111/Cd-111 probe. In contrast to this the calculated in electric field gradients are, however, considerably larger than the Cd ones. (C) 1999 Elsevier Science Ltd. All rights reserved. |