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  • 1.
    Blumenau, A.T.
    et al.
    Universität Paderborn.
    Frauenheim, T.
    Universität Paderborn.
    Öberg, Sven
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.
    Willems, B.
    University of Antwerp.
    Tendeloo, G. van
    University of Antwerp.
    Dislocation structures in diamond: density-functional based modelling and high-resolution electron microscopy2004In: Diffusion and defect data, solid state data. Part A, Defect and diffusion forum, ISSN 1012-0386, E-ISSN 1662-9507, 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.
    Coutinho, J.
    et al.
    University of Aveiro.
    Janke, C.
    University of Exeter.
    Carvalho, A.
    University of Exeter.
    Öberg, Sven
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.
    Torres, V. J. B.
    University of Aveiro.
    Jones, R.
    University of Exeter.
    Briddon, P.R.
    University of Newcastle Upon Tyne.
    Limits to n-type doping in Ge: formation of donor-vacancy complexes2008In: Diffusion and defect data, solid state data. Part A, Defect and diffusion forum, ISSN 1012-0386, E-ISSN 1662-9507, Vol. 273-276, p. 93-98Article in journal (Refereed)
    Abstract [en]

    Vacancies and interstitials in semiconductors play a fundamental role in both high temperature diffusion and low temperature radiation and implantation damage. In Ge, a serious contender material for high-speed electronics applications, vacancies have historically been believed to dominate most diffusion related phenomena such as self-diffusivity or impurity migration. This is to be contrasted with silicon, where self-interstitials also play decisive roles, despite the similarities in the chemical nature of both materials. We report on density functional calculations of the formation and properties of vacancy-donor complexes in germanium. We predict that most vacancy-donor aggregates are deep acceptors, and together with their high solubilities, we conclude that they strongly contribute for inhibiting donor activation levels in germanium.

  • 3.
    Markevich, V.P.
    et al.
    Centre for Electronic Materials, University of Manchester.
    Hourahine, B.
    Theoretische Physik, Universität Paderborn.
    Newman, R.C.
    Centre for Electronic Materials and Devices, Blackett Laboratory, Imperial College of Science.
    Jones, R.
    School of Physics, University of Exeter.
    Kleverman, M.
    Department of Physics, University of Lund.
    Lindström, J.L.
    Department of Physics, University of Lund.
    Murin, L.I.
    Institute of Solid State and Semiconductor Physics, Minsk.
    Suezawa, M.
    Institute for Materials Research, Tohoku University.
    Öberg, Sven
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.
    Briddon, P.R.
    Department of Physics, University of Newcastle.
    Stable hydrogen pair trapped at carbon impurities in silicon2003In: Diffusion and defect data, solid state data. Part A, Defect and diffusion forum, ISSN 1012-0386, E-ISSN 1662-9507, Vol. 221, p. 1-9Article in journal (Refereed)
    Abstract [en]

    Local mode spectroscopy and ab initio modeling are used to investigate two trigonal defects found in carbon rich Si into which H had been in-diffused. Isotopic shifts with D and 13C are reported along with the effect of uniaxial stress. Ab-initio modeling studies suggest that the two defects are two forms of the CH2* complex where one of the two hydrogen atoms lies at an anti-bonding site attached to C or Si respectively. The two structures are nearly degenerate and possesess vibrational modes in good agreement with those observed experimentally. The defects are energetically favorable in comparison with separated Cs and H2 in Si and may represent aggregation sites for hydrogen.

  • 4.
    Muhmood, Luckman
    et al.
    Aditya Birla Science and Technology Company Ltd, Navi Mumbai.
    Nurni, Viswanathan
    Seetharaman, Seshadri
    Department of Materials Science and Engineering, Division of Materials Process Science, Royal Institute of Technology.
    A new approach for the diffusion coefficient evaluation of sulfur in CaO-SiO 2-Al 2O 3 slag2011In: Diffusion and defect data, solid state data. Part A, Defect and diffusion forum, ISSN 1012-0386, E-ISSN 1662-9507, Vol. 312-315, p. 626-634Article in journal (Refereed)
    Abstract [en]

    The Diffusion coefficient of sulfur in a ternary slag with composition of 51.5% CaO- 9.6% SiO 2- 38.9% Al 2O 3 was measured at 1723 K by chemical diffusion from the variation of concentration of sulfur in silver metal. A MATLAB program was developed to find the concentration variation of sulfur in silver metal using various critical parameters like the diffusion coefficient of sulfur in slag available in literature, sulfur partition ratio, sulfide capacity of the slag and the its density. The P S2 and P O2 pressures were calculated from the Gibbs energy of the equilibrium reaction between CaO in the slag and solid CaS and confirming the same by using ThermoCalc. The density of the slag at 1723 K was obtained from earlier experiments. Initially the order of magnitude for the diffusion coefficient was taken from the works of Saito and Kawai but later was modified so that the concentration changes of Sulfur obtained from the program agreed with the experimental results. The diffusion coefficient of sulfur in 51.5% CaO- 9.6% SiO 2- 38.9% Al 2O 3 slag at 1723 K was estimated as 4.14×10 -6 cm 2/sec

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