Ab-initio Electronic Structure Method for Substitutional Disorder Applied to Iron-Based Superconductors
Institution: | Universität Karlsruhe |
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Department: | |
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.