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Recently, new FeAs based high-temperature superconductors CaAFe4As4 (A=K, Rb,Cs) with a layered tetragonal crystal structure were synthesized (TC ~ 30 K).In this Letter, we report for the first time the band structures, Fermi surfacetopology, total and partial densities of electronic states and interatomicinteractions for CaAFe4As4 as estimated by means of the first-principlesFLAPW-GGA calculations. The interatomic bonding picture can be represented as ahighly anisotropic mixture of metallic, covalent, and ionic contributions,which are realized inside Fe4As4 layered blocks and between these blocks andCa, A atomic sheets. The Fermi surfaces of these systems have a multisheetcharacter and are compiled of a large number of cylinders at the edges and inthe central part of the Brillouin zone. It is established that thehigh-temperature superconductivity in CaAFe4As4 compounds as in other relatedsystems correlates well with such structure parameters as bond angles and anionheight.

Electronic structure for new layered high-temperature superconductors CaAFe4As4 (A=K, Rb, Cs): FLAPW-GGA calculations