Contents
List of Figures

1 Introduction: Gas Source Growth
 1.1 Materials modelling
 1.2 Experiments and theory
 1.3 Interpreting STM images
 1.4 Kinetics
 1.5 Overview
2 Theoretical Techniques
 2.1 General ideas
 2.2 Density functional theory
 2.3 Tight binding
 2.4 Linear scaling tight binding methods
 2.5 The density matrix method
 2.6 Recursion methods
3 Technical Issues: Linear Scaling and Parameterisations
 3.1 A comparison of linear scaling tight binding methods
 3.2 Tight binding parameterisations
 3.3 Si-Si bonding
 3.4 Si-H bonding
 3.5 Si-Bi and Bi-Bi bonding
4 The Clean Silicon(001) Surface: Defects and Steps
 4.1 The perfect surface
 4.2 Electronic enhancement and strained bonding
 4.3 Step energies and structures
5 Bismuth on Si(001)
 5.1 Stable structures for bismuth
 5.2 The straightest lines in the world ?
 5.3 A mysterious reconstruction
6 Hydrogen on Si(001)
 6.1 Hydrogen diffusing on Si(001)
 6.2 STM results and phenomenological modelling
 6.3 Atomistic modelling of single atom diffusion
 6.4 Diffusion on the saturated surface
 6.5 Behaviour of hydrogen at steps and defects
7 Growth of Si(001) from disilane
 7.1 SiH₂ fragments
 7.2 SiH₂ diffusion
 7.3 Monohydride dimer formation
 7.4 Rotation and dehydrogenation of ad-dimers
 7.5 Dimer diffusion along the trench between dimer rows
 7.6 A new feature: the square
 7.7 Nucleation of dimer strings from the square
 7.8 The path from adsorbed disilane fragments to dimer strings
 7.9 Anti-phase boundaries
8 Conclusion
 8.1 Tight Binding is Good Enough
 8.2 Every theorist needs an experimentalist
 8.3 Now we can do germanium
References
References