|Keywords:||density functional theory; pseudopotential; CPA; substitutional disorder; iron pnictdides; superconductivity; band renormalization; pair breaking|
|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.