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Abstract
Abstract
Modelling complex structures
Introduction
Pressure Effects in Semiconductors
Molecular Dynamics
Modelling the Interactions
The Molecular Dynamics Method
Layout of Thesis
First Principles Molecular Dynamics
Introduction
Earlier Approximations
Density Functional Theory
Exchange, Correlation and the Local Density Approximation
Bloch's Theorem and Plane Wave Basis Sets
k
-point Sampling
Discretisation of
k
-space
Special
k
-point Sets
Charge Symmeterisation
Ion-Electron Interactions
The Pseudopotential Approximation
Norm Conserving Pseudopotentials
Kleinman-Bylander Pseudopotentials
The Car-Parrinello Method
Car-Parrinello Lagrangian
Orthonormality
More Efficient Methods: Conjugate Gradients and Preconditioning
Molecular Dynamics
Metals
Summary of MD Codes
Complex Phases: Ab Initio Treatment
Introduction
Total Energy Calculations
Internal Structure of BC8 and ST12
Results on Structure
Silicon and Germanium
Carbon
The Structural Response to Compression
Constant Volume MD
Band Structures
Nature of Bonding
Trends
III-IV Semiconductor Calculations
Introduction
The SC16 Structure
Total Energy Calculations
Molecular dynamics
Ionicity
Electronic Band Structure
Conclusions
Complex Structures: Empirical Treatment
Introduction
Lattice Dynamics
The Empirical Potential
Effect of Pressure on Structure
Phonon Dispersion
Free Energies
Conclusions
The Lowest Energy Silicon Surface?
Introduction
Surfaces of the Diamond Structure
Ab Initio
Modeling of Surfaces
Construction of Si-BC8 Surface
Adatom Reconstructed Surfaces
Discussion and Conclusions
Point Defects In Silicon
Introduction
Ab Initio
Calculations
Vacancy
Self Interstitials
Empirical Calculations
Structural and Vibrational Calculations
Free Energy and Entropy
Effect on Elasticity
Conclusions
Amorphous Carbon and Silicon
Introduction
Modelling Amorphous Materials
Structural Details
Silicon
Carbon
Electronic properties
Discussion
References
About this document ...
Stewart Clark
Thu Oct 31 19:32:00 GMT 1996