Ab-initio based multiscale calculations of extended defects in and on group III-nitrides / Liverios Lymperakis. 2005
Inhalt
- Contents
- Introduction
- A brief history of GaN
- Technological importance of group III-Nitrides
- Aim and structure of this work
- I Methods
- Ab-Initio Methods
- Born-Oppenheimer Approximation (BO)
- The variational principle
- The Hartree--Fock approximation
- Density Functional Theory
- The Hohenberg--Kohn theorems
- The Kohn--Sham equations
- Approximations to bold0mu mumu EERawEEEEXC : LDA and GGA
- The plane-wave representation
- The pseudopotential concept
- Valance Force Fields Methods
- II Results
- Steps on GaN{0001} surfaces: Implications on surface morphology and growth
- Gallium Adsorption on (0001) GaN Surfaces.
- Surface reconstruction of bold0mu mumu (0001)(0001)Raw(0001)(0001)(0001)(0001) and bold0mu mumu (0001)(0001)Raw(0001)(0001)(0001)(0001) GaN surfaces.
- Growth diagram of GaN(0001) surfaces.
- RHEED measurements
- First principles analysis.
- Growth and adsorption lattice gas model.
- Interpretation of the results.
- Summary
- Morphology and surface reconstruction of bold0mu mumu mmRawmmmm-plane GaN.
- Polarization properties of wurtzite group III-Nitrides
- RHEED and STM observations.
- Earlier theoretical works.
- The contracted bold0mu mumu "45""45"Raw"45""45""45""45" model.
- Summary
- kinetically stabilized ordering in AlxGa1-xN alloys
- Ordering in III-Nitride alloys
- Experimental evidences of ordering in AlxGa1-xN alloys.
- Modelling of random alloys
- Energetics of ordering.
- Effects of ordering on the electronic structure.
- Conclusions
- Edge type dislocations in GaN
- Previous studies on TD in GaN.
- A Brief Introduction to Dislocation Theory
- Displacement field associated with edge type dislocations
- Infinite array of parallel edge dislocations
- Experimental Evidence of the 4-atom Core Structure.
- Multiscale Approach.
- Cluster approach
- Geometry, energetics, and electronics of bold0mu mumu Raw-type dislocations.
- Energetics
- Effect of strain on the stability of the dislocation cores
- Effect of vacancies on the structure and stability of the 4-core structure
- Electronic Structure
- Summary
- Synopsis
- III Appendices