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Ab-initio Electronic Structure Method for Substitutional Disorder Applied to Iron-Based Superconductors

Herbig, Alexander

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
Jahr 2016
Sprache Englisch
Identifikator DOI(KIT): 10.5445/IR/1000055170
URN: urn:nbn:de:swb:90-551703
KITopen ID: 1000055170
Verlag Karlsruhe
Abschlussart Dissertation
Fakultät Fakultät für Physik (PHYSIK)
Institut Institut für Festkörperphysik (IFP)
Prüfungsdaten 12.02.2016
Referent/Betreuer Prof. H. von Löhneysen
Schlagworte density functional theory, pseudopotential, CPA, substitutional disorder, iron pnictdides, superconductivity, band renormalization, pair breaking
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