Fingerprints of order and disorder : the electronic structure and optical response of crystalline and amorphous materials / Marc Landmann, M.Sc. ; [Promotionskommission Vorsitzender Prof. Dr. Jörg Lindner, Erstgutachter Prof. Dr. Wolf Gero Schmidt, Zweitgutachter Prof. Dr. Thomas Kühne, Vertreter des Mittelbaus: Dr. Matthias Reichelt]. Paderborn, 2020
Inhalt
- Abstract
- Kurzzusammenfassung
- Object of research and thesis outline
- 1 A bird's eye view on Oxides and Nitrides
- 2 Materials science: An atomistic perspective
- 2.1 The design of functionalized nanomaterials
- 2.2 The versatile arrangement of atoms in solid matter
- 2.2.1 Order and disorder in natural and artificial materials
- 2.2.2 Classification of atomic order types
- 2.3 Structure theory of glass
- 3 Electronic structure theory
- 3.1 The many-body problem
- 3.2 Density-functional theory
- 3.3 Exchange-correlation functionals
- 3.3.1 Rung 1 – Local-density approximation
- 3.3.2 Rung 2 – Generalized gradient approximations
- 3.3.3 Rung 3 – Meta-generalized gradient approximations
- 3.3.4 Rung 4 – Hyper-generalized gradient approximations
- 3.3.5 Rung 5 – Complete-generalized gradient approximations
- 3.3.6 Scaling properties
- 3.4 Many-body perturbation theory
- 3.5 Optical response theory
- 4 Research contributions
- 5 Results and discussion
- 5.1 A matter of methodology
- 5.2 Fingerprints of order and disorder
- 5.2.1 Sort-range order
- 5.2.2 Medium-range order
- 5.2.3 Structure-function correlations in amorphous oxides
- 5.2.4 Long-range order
- 5.3 Future perspective
- Summary
- Bibliography
- Appendix