Inhalt

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   Abstract
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   List of tables
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   List of figures
•  
  Introduction
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   Motivation
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  Previous Research
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   Structure and phase transition
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   Transport properties and doping
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   Project outline
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  Methodology
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  Density Functional Theory (DFT)
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   The many body problem
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   The Hohenberg-Kohn theorems
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   The Kohn-Sham equations
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   Exchange-correlation (XC) functionals
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   Local density approximation (LDA)
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   Generalized gradient approximation (GGA)
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  Periodic boundary conditions
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   Plane-wave basis set expansion
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   Supercell method
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   bold0mu mumu kkkkkk-space integration
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  The pseudopotential approach
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   Frozen-core approximation
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   Pseudopotential concept
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   Norm-conserving pseudopotentials (NC-PP)
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   Ultrasoft pseudopotentials (US-PP)
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   Projector-augmented wave pseudopotentials (PAW)
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   Calculation of the forces: Hellmann-Feynman theorem
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  Transport theory
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  Preliminary concepts
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   Subbands or transverse modes
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   Degenerate and non-degenerate conductors
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   Characteristic length scales
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   Conduction as dynamics of Fermi-energy electrons
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   Landauer conductance formalism
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   Calculation of the contact resistance
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   The Landauer formula
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   Linear response for non-zero temperatures
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   Landauer conductance from Green's functions
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   Green's function formalism
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   Fisher-Lee relation
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   Tight-binding approach
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  Bridging the gap to DFT
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   Transmission within the supercell approach
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   Real-space basis set: Wannier functions
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   Localization procedure
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   Obtaining the real-space Hamiltonian
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  Optical and spectroscopic properties
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   Reflectance anisotropy spectroscopy (RAS)
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   Obtaining the dielectric tensor from DFT
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   Independent particle approximation (IPA)
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   Intraband contributions in metallic case
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   Many-body correction Green's function schemes
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   One- and two-particle Green's functions
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   Electronic self-energy and Hedin's equations
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   Independent quasi-particle approximation (IQA)
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   Electron-hole attraction and Bethe-Salpeter Eq. (BSE)
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   Implications on the bandstructure and dielectric tensor
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   Program packages (VASP, PWScf/WanT, DP)
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  Transport properties of the clean Si(111)-(41)/(82)-In surface
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   Direct approaches to structure and why they fail
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   Electronic properties
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   Transport properties
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   Computational details
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   Conductance spectra and discussion
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  Transport properties of the doped Si(111)-(41)/(82)-In surface
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  Adsorption of impurity atoms on In/Si(111)-(41)
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   Potential energy surfaces (PES)
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   Structural properties
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  Transport properties
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   Computational details
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   Conductance spectra
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   Adatom-localized phonon modes
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  Conductance quenching mechanisms
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   Local density of states (DOS)
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   Potential-well scattering
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   Structural effects
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   Discussion
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  Optical properties
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   Optical anisotropy in the visible spectral range
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   Computational details
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   Results
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  Structure determination by mid-infrared response
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   Computational details
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   Mid-infrared optical anisotropy
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   Transitions responsible for the observed anisotropy
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   Discussion
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  Thermal properties
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  Phonon spectra in theory & experiment
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   In/Si(111)-(41) surface
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   In/Si(111)-(82) hexagon structure
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  Temperature-dependent transport properties
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   Frozen-phonon (FP) approach
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   Molecular dynamics (MD) approach
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   A simple test system: zigzag Au wires
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   Quasiparticle corrections and eigenstate symmetries
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   Results of the combined FP and MD approaches
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   Discussion
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  Summary and conclusions
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   Results of the present work
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  Outlook
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   Quantum mechanical treatment of the phase transition
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   Entropy contributions
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   Doping vs. optical pumping
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   References
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   Publications
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   Acknowledgements