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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
Phillips-Kleinman Construction
Norm-Conserving Pseudopotentials
Valance Force Fields Methods
What is an Empirical Potential?
Major types of empirical potentials for GaN
Stillinger-Weber Empirical Potential
Parametrization for GaN
II Results
Steps on GaN{0001} surfaces: Implications on surface morphology and growth
Introduction
Slab approach
Surface energy
First principles calculations
Summary
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.
The laterally contracted bilayer model.
First principles calculations.
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
Special Quasirandom Structure
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
Bulk Properties of GaN
Structural properties
Elastic Constants
Bulk Modulus B
Coordinates of random configurations
Wurtzite AlxGa1-xN
Zincblende alloys
Bibliography
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