Inhalt

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   Abstract
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   Kurzfassung
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   Contents
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   List of Figures
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   List of Tables
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   Introduction
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  1 Modelling the Crystal: Theories and Methods
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   1.1 Density functional theory
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   1.1.1 Fundamental concepts and equations
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   1.1.2 The pseudopotential approach
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   1.1.3 The density-functional based tight-binding approach
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  1.2 Linear elasticity theory
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   1.2.1 Fundamental concepts and equations
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   1.2.2 The contracted matrix notation
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   1.2.3 The link to isotropic elasticity theory
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   1.2.4 The Voigt average of elastic constants
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  2 An Introduction to Dislocation Theory
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   2.1 The Burgers vector
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   2.2 Edge and screw dislocations
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  2.3 Straight dislocations in linear elasticity theory
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   2.3.1 The elastic strain energy of a straight dislocation
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   2.3.2 The elastic interaction between two straight dislocations
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   2.4 Dislocation motion
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   2.5 The dissociation of dislocations
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  2.6 The influence of lattice periodicity: Kinks and jogs
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   2.6.1 The periodic displacement potential of a crystal
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   2.6.2 Dislocation kinks
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   2.6.3 Dislocation jogs
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   3 Dislocations in Tetrahedrally Bonded Semiconductors
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  3.1 Crystal slip systems and perfect dislocations
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   3.1.1 The main slip systems
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   3.1.2 Glide and shuffle structures
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   3.2 Crystal stacking and partial dislocations
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   3.3 Further classes of dislocations
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  4 Dislocations in Diamond
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   4.1 Introduction and background
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   4.1.1 Experimental evidence for dislocations in diamond
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   4.1.2 HPHT treatment --- a threat to the international gem trade
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   4.1.3 Earlier theoretical work
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   4.2 The atomic scale modelling of dislocations
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   4.2.1 The supercell-cluster hybrid as the model of choice
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   4.2.2 The elastic energy as a size-convergence criterion
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  4.3 Core structures and energies
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   4.3.1 Core structures
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   4.3.2 Core energies
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   4.3.3 The screw dislocation --- a special case
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   4.4 The dissociation of dislocations in diamond
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   4.4.1 The equilibrium separation of partials
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   4.4.2 Modelling the first stages of dissociation atomistically
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  4.5 Kinked Shockley partials and dislocation glide
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   4.5.1 Dislocation glide by kink formation and migration
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   4.5.2 The 90 glide partial
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   4.5.3 The 30 glide partial
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   4.6 Electron microscopy --- a first link to experiments
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   4.7 Electronic structure calculations and electron energy-loss
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   4.7.1 The computational approach
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   4.7.2 Calculated band structures and EEL spectra
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   4.7.3 Experimental EELS
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   4.7.4 Electronic structure calculations --- conclusions
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   4.8 Summary and conclusions (diamond)
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   4.8.1 Selected results
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   4.8.2 The decolouring of brown diamonds by HPHT treatment
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   4.8.3 Outlook
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  5 Dislocations in Silicon Carbide
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   5.1 Introduction and background
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   5.1.1 The different polytypes of SiC
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   5.1.2 The degradation of SiC PiN diodes under forward-bias
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   5.1.3 Earlier theoretical work
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   5.2 Modelling bulk SiC --- the elastic constants
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  5.3 Straight Shockley partials in the basal plane
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   5.3.1 Core structures
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   5.3.2 Core energies
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  5.4 Dislocation glide motion
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   5.4.1 The glide motion of 90 partial dislocations
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   5.4.2 The glide motion of 30 partial dislocations
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   5.4.3 Dislocation glide motion --- summary
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   5.5 Electronic structure calculations
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  5.6 Summary and conclusions (SiC)
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   5.6.1 Selected results
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   5.6.2 Recombination-enhanced dislocation glide
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   5.6.3 Outlook --- an alternative model
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   6 Summary and Outlook
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  A Straight Dislocations in Elasticity Theory
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   A.1 Screw dislocations in isotropic media
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   A.2 General straight dislocations in isotropic media
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   A.3 Straight dislocations in anisotropic media
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  B Transmission Electron Microscopy
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   B.1 Conventional transmission electron microscopy
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   B.2 High-resolution transmission electron microscopy
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   B.3 Alternative techniques
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  C Electron Energy-Loss Spectroscopy
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   C.1 The basic principles
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   C.2 The simulation of EELS
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   Bibliography
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   Acknowledgements