Structural, electronic properties and Fermi surface of ThCr2Si2-type charge-balanced KFe2AsSe phase as a parent system for a new group of 'mixed' pnictide-chalcogenide superconductors

摘要

The ThCr2Si2-type arsenide-selenide phase KFe2AsSe is proposed as a parentsystem for a new "intermediate" group of Fe-based superconducting materialsbridging the known families of Fe-pnictides (such as BaFe2As2) andFe-chalcogenides (such as KxFe2-ySe2) superconductors. The characterization ofthe proposed charge-balanced phase by means of FLAPW-GGA approach covers thecrystal structure, As/Se atomic ordering, stability, electronic bands, Fermisurface, and density of electronic states.