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

by Alexander Herbig

Institution: Universität Karlsruhe
Year: 2016
Keywords: density functional theory; pseudopotential; CPA; substitutional disorder; iron pnictdides; superconductivity; band renormalization; pair breaking
Posted: 02/05/2017
Record ID: 2105357
Full text PDF: http://digbib.ubka.uni-karlsruhe.de/volltexte/documents/3851994


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.