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Electronic structure of twin boundaries in 3C-SiC, Si and diamond
Department of Physics & Measurement Technology, Linköping University.
Department of Physics Technology, Linköping University.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.ORCID iD: 0000-0002-0292-1159
Department of Physics, University of Newcastle.
2003 (English)In: Silicon carbide and related materials 2002: ECSCRM 2002 ; proceedings of the 4th European Conference on Silicon Carbide and Related Materials, September 2 - 5, 2002, Linköping, Sweden / [ed] Peder Bergman; Erik Janzén, Uetikon-Zuerich: Trans Tech Publications Inc., 2003, p. 527-30Conference paper, Published paper (Refereed)
Abstract [en]

We report on a first-principles band structure calculation of twin boundaries in 3C-SiC, Si, and diamond, based on the density functional theory in the local density approximation. It is found that the electron wave functions belonging to the conduction and valence band edge states in 3C-SiC tend to be localized almost exclusively on different sides of the boundaries, while there is no such feature in Si and diamond. We have interpreted these localization and segregation phenomena as a consequence of the electrostatic field caused by the spontaneous polarization due to the hexagonal symmetry around twin boundaries. A mechanism for the creation of twin boundaries, i.e., propagation of partial dislocations in neighboring basal planes, has been investigated using total energy calculations, and it has been realized that the double-intrinsic-stacking-fault structure in 3C-SiC, coinciding with the extrinsic stacking faults, is much energetically favored.

Place, publisher, year, edition, pages
Uetikon-Zuerich: Trans Tech Publications Inc., 2003. p. 527-30
Series
Materials Science Forum, ISSN 0255-5476 ; 433-436
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-38802Local ID: d4fa0aa0-c353-11db-9ea3-000ea68e967bISBN: 878499202 (print)OAI: oai:DiVA.org:ltu-38802DiVA, id: diva2:1012303
Conference
European Conference on Silicon Carbide and Related Materials : 02/09/2002 - 05/09/2002
Note
Validerad; 2003; 20070223 (kani)Available from: 2016-10-03 Created: 2016-10-03 Last updated: 2017-11-25Bibliographically approved

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http://www.scientific.net/0-87849-920-2/527/

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Öberg, Sven

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