Ab-initio Electronic Structure Method for Substitutional Disorder Applied to Iron-Based Superconductors
Abstract (englisch):
An ab-initio electronic structure method for substitutionally disordered real materials is developed within a pseudopotential density functional theory approach. The method is validated against exact diagonalization and for simple disordered CuZn alloys. The developed method is applied to iron-based superconductors. In particular, band renormalization effects due to various chemical substitutions in BaFe₂As₂ are investigated and their Cooper pair breaking effects are compared.
| Zugehörige Institution(en) am KIT | Institut für Festkörperphysik (IFP) |
| Publikationstyp | Hochschulschrift |
| Publikationsjahr | 2016 |
| Sprache | Englisch |
| Identifikator | urn:nbn:de:swb:90-551703 KITopen-ID: 1000055170 |
| Verlag | Karlsruher Institut für Technologie (KIT) |
| Art der Arbeit | Dissertation |
| Fakultät | Fakultät für Physik (PHYSIK) |
| Institut | Institut für Festkörperphysik (IFP) |
| Prüfungsdaten | 12.02.2016 |
| Schlagwörter | density functional theory, pseudopotential, CPA, substitutional disorder, iron pnictdides, superconductivity, band renormalization, pair breaking |
| Referent/Betreuer | Löhneysen, H. von |