Berlin 2015 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 110: Superconductivity: Fe-based Superconductors – Theory

TT 110.6: Talk

Friday, March 20, 2015, 11:00–11:15, H 2053

Investigation of substitution effects in the 122-family of the iron superconductors via orbital based CPA — •Alexander Herbig, Rolf Heid, and Robert Eder — Institute for Solid State Physics, Karlsruhe Institute of Technology

The iron-based superconductors are a prominent example how doping can be used as a tuning parameter for the electronic properties of a complex material. A lot of theoretical and experimental effort has been put into the investigation of this class of materials over the last half decade. But until now first principle calculations on the impact of substitution on the electronic structure using supercells and more advanced methods still are rare. Also the role of doping is not fully understood. We recently developed an implementation of Blackman, Esterling and Berk’s extension of the coherent potential approximation (BEB-CPA) within a pseudopotential approach using a linear combination of atomic orbitals (LCAO) basis. We present electronic structure calculations for the 122-family using this method with various species substitutions at different sites and arbitrary impurity concentrations. In particular we investigate orbitally selective effects of substitutional disorder on electronic bands near the Fermi level and the impact of substitution on the electronic density.