Contents

1 Introduction.
2 Density Functional Theory.
 2.1 Introduction.
 2.2 Background.
  2.2.1 Hartree-Fock Approximation.
  2.2.2 Correlation energy.
  2.2.3 Electron Density.
  2.2.4 Density Functional Theory.
  2.2.5 Pseudopotentials.
  2.2.6 DFT Implementations.
 2.3 Summary.
3 FIREBALL.
 3.1 Introduction.
 3.2 The FIREBALL program.
  3.2.1 The Harris-Foulkes functional.
  3.2.2 XC implementations in FIREBALL.
  3.2.3 Self-Consistency within FIREBALL.
 3.3 Developments in the FIREBALL package -Lightning.
 3.4 Summary.
4 The Create Program.
 4.1 Introduction.
  4.1.1 Overview of Create.
 4.2 Interactions implemented within Create.
  4.2.1 Two-Center Interactions.
  4.2.2 Three-Center interactions.
 4.3 Create 2006.
 4.4 Summary.
5 Development of the Create code.
 5.1 Introduction.
 5.2 Fortran95.[1, 2, 3]
 5.3 The Create-Lightning Program.
  5.3.1 Quadrature Optimisation.
  5.3.2 Implementation of Exact Exchange.
  5.3.3 Modifications to the FIREBALL program.
 5.4 Summary.
6 Potassium overlayers on Silicon Carbide.
 6.1 Introduction.
  6.1.1 Introduction to silicon carbide.
  6.1.2 Polytypes of SiC.
 6.2 Metallisation of 3C-SiC(111).
 6.3 Experimental Details.
 6.4 Results.
 6.5 Discussion and Conclusions.
 6.6 Summary.
7 Mott-Hubbard surface behaviour of SiC.
 7.1 Introduction.
  7.1.1 3C-SiC(111) and 6H-SiC(0001).
  7.1.2 The Mott-Hubbard Transition.
  7.1.3 Soft-Phonon transitions.
 7.2 Experimental details.
 7.3 Results.
 7.4 Conclusions.
 7.5 Summary.
8 Development of RAS calculations.
 8.1 Introduction.
  8.1.1 1D Quantum Wires.
 8.2 The In-Si(111) surface.
 8.3 Experiment.
 8.4 Results.
 8.5 Discussion.
 8.6 Reflectance Anisotropy Spectroscopy.
 8.7 Ab-Initio RAS Calculations.
 8.8 Optical transitions in FIREBALL.
 8.9 Summary.
9 Conclusions and future work.
 9.1 K-SiC(100).
 9.2 3C-SiC(111) & 6H-SiC(0001).
 9.3 FIREBALL.
 9.4 In-Si(111).
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