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Theoretical studies on 100 dislocations in single crystal CVD diamond
Umeå University, Faculty of Science and Technology, High Performance Computing Center North (HPC2N). Department of Mathematics and HPC2N, University of Luleå, 90187 Luleå, Sweden.
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2006 (English)In: Physica status solidi A: applications and materials science, Weinheim: Wiley-VCH Verlagsgesellschaft, 2006, Vol. 203, no 12, 3070-3075 p.Conference paper (Refereed)Text
Abstract [en]

Dislocations are common defects in both natural as well as in CVD-grown diamond. Recent advances in the growth of high quality single crystal CVD diamond have led to an increased interest in the atomistic and electronic structure of < 100 > dislocations. These dislocations are observed as mixed-type 45 degrees and pure edge dislocations. Hence in this work we present ab initio modelling studies on these two types of dislocations. The 45 degrees dislocation is found to be by far more stable than the pure edge and both dislocations lead to states in the electronic band gap. An alternative structure for the mixed-type dislocation, which is not straight but kinked and consists of short edge and screw segments, was found slightly higher in energy than the straight structure.

Place, publisher, year, edition, pages
Weinheim: Wiley-VCH Verlagsgesellschaft, 2006. Vol. 203, no 12, 3070-3075 p.
Keyword [en]
90-degrees partial dislocation, vapor-deposited diamond, ab-initio, energy, core
National Category
Condensed Matter Physics
URN: urn:nbn:se:umu:diva-119385DOI: 10.1002/pssa.200671102ISI: 000240967400013OAI: diva2:928513
11th International Workshop on Surface and Bulk Defects in CVD Diamond Films, FEB 22-24, 2006, Hasselt Univ, Diepenbeek, BELGIUM
Available from: 2016-05-16 Created: 2016-04-18 Last updated: 2016-05-16Bibliographically approved

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Öberg, Sven
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High Performance Computing Center North (HPC2N)
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