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  • 1. Blumenau, AT
    et al.
    Frauenheim, T
    Öberg, Sven
    Umeå University, Faculty of Science and Technology, High Performance Computing Center North (HPC2N).
    Willems, B
    Van Tendeloo, G
    Dislocation structures in diamond: density-functional based modelling and high-resolution electron microscopy2004In: Defect and Diffusion Forum, ISSN 1012-0386, Vol. 226-228, p. 11-30Article in journal (Refereed)
    Abstract [en]

    The core structures of perfect 60 and edge dislocations in diamond are investigated atomistically in a density-functional based tight-binding approach, and their dissociation is discussed both in terms of structure and energy. Furthermore, high resolution electron microscopy is performed on dislocation cores in high-temperature, high-pressure annealed natural brown diamond, and HRTEM image simulation allows a comparison of theoretically predicted and experimentally observed structures.

  • 2. Fujita, N
    et al.
    Blumenau, AT
    Jones, R
    Öberg, Sven
    Umeå University, Faculty of Science and Technology, High Performance Computing Center North (HPC2N). Department of Mathematics and HPC2N, University of Luleå, 90187 Luleå, Sweden.
    Briddon, PR
    Theoretical studies on 100 dislocations in single crystal CVD diamond2006In: Physica status solidi A: applications and materials science, Weinheim: Wiley-VCH Verlagsgesellschaft, 2006, Vol. 203, no 12, p. 3070-3075Conference paper (Refereed)
    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.

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