Optical response and surface properties of KTiOPO4 and related materials / von Sergej Neufeld ; [Promotionskommission: Vorsitzender: Prof. Dr. Tim Bartley (Universität Paderborn), Gutachter: Prof. Dr. Wolf Gero Schmidt (Universität Paderborn), Gutachter: Prof. Dr. Simone Sanna (Justus-Liebig-Universität Gießen), Vertreter des Mittelbaus: Dr. Christof Eigner (Universität Paderborn)]. Paderborn, 2023
Content
- Introduction
- Fundamental Concepts
- Density-Functional Theory
- Hohenberg-Kohn Theorems
- Kohn-Sham Formalism
- Local-Density Approximation
- Generalized-Gradient Approximation
- Calculation of Forces
- The Band-Gap Problem in DFT
- The Self-Energy Concept
- Theoretical spectroscopy
- Dielectric Response Function
- Two-Particle Effects and the Bethe-Salpeter Equation
- Raman Cross Section
- Ferroelectrics
- Ferroelectric-Paraelectric Phase Transition
- Technological Applications of Ferroelectrics
- The Potassium Titanyl Phosphate Crystal Family
- Polar Surfaces
- Spectroscopic Signatures of KTP and Related Materials
- Band Structure and Dielectric Function of KTP
- Comparison to KTA and RTP
- Raman Cross Sections
- Conclusions
- Surface Reconstructions
- Summary
- Bibliography
- Lattice Vectors and Fourier Transformations
- Investigated K-Ti-P-O Phases
- Potential Energy Surfaces on KTP Z Cut
- Scientific Publications