Optical and Electrochemical Properties of KTP-Type Crystals / von Adriana Bocchini ; [Erstgutachter: Prof. Dr. Wolf Gero Schmidt, Zweitgutachter: Prof. Dr. Simone Sanna]. Paderborn, 2023
Inhalt
- Abstract
- Zusammenfassung
- Introduction
- Potassium Titanyl Phosphate: An All-In-One Device
- Crystallographic Properties
- Well-Established in Optics, Promising in Electrochemistry
- Gray Tracking in KTP Crystals
- A Brief Introduction to a Very Functional Theory
- The Hohenberg-Kohn Theorems and the Kohn-Sham Equations
- Exchange and Correlation Energy within DFT
- Overcoming the Band-Gap Problem
- The Quasiparticle Picture and the GW Approximation
- Describing Strongly Localized Shells: The Hubbard Correction
- Hybrid Functionals: Larger Band Gaps and Localized States
- Alkali-Ion Batteries
- Electrochemical Properties of KTA
- Optical Properties from First Principles
- Optical Absorption Properties of Oxygen Vacancies
- Computational Details
- Oxygen Vacancies in KTP: Charge States and Spin Configurations
- Assessing an Unconventional Approach
- Absorption Properties of Oxygen Vacancies
- About the Possible Role in Gray Track Formation
- Conclusions and Outlook
- Gray Tracks in KTP: New Insights into a Dark Phenomenon
- Concluding Remarks
- References
- List of Publications