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First principles FLAPW-GGA method was used for the comparative study of thestructural and electronic properties of three related tetragonal ThCr2Si2-typephases KFe2Ch2, where Ch are S, Se, and Te. The main trends in electronicbands, densities of states and Fermi surfaces for AFe2Ch2 are analyzed inrelation to their structural parameters. We found that at the anionreplacements (S<->Se<->Te) any critical changes in electronic structure ofKFe2Ch2 phases are absent. On the other hand, our analysis of structural andelectronic parameters for hypothetical KFe2Te2 allows to assume that thissystem may be proposed as perspective parent phase for search of newiron-chalcogenide superconducting materials.

Structural, electronic properties and Fermi surface of ThCr2Si2-type  tetragonal KFe2S2, KFe2Se2, and KFe2Te2 phases as parent systems of new  ternary iron-chalcogenide superconductors