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Based on first-principles FLAPW-GGA calculation, we have investigatedelectronic structure of newly discovered oxygen-free 38K superconductorBa1-xKxFe2As2 in comparison with parent phase - tetragonal ternary ironarsenide BaFe2As2. The density of states, magnetic properties, near-Fermi bandscompositions, together with Sommerfeld coefficients and molar Pauliparamagnetic susceptibility are evaluated. The results allow us to classifythese systems as quasi-two-dimensional ionic metals, where the conduction isstrongly anisotropic, only happening on the (Fe-As) layers. According to ourcalculations, at the hole doping of BaFe2As2 the density of states at the Fermilevel grows, and this can be a possible factor of occurrence ofsuperconductivity for Ba1-xKxFe2As2. On the other hand, Ba1-xKxFe2As2 lays atthe border of magnetic instability and the pairing interactions might involvemagnetic or orbital fluctuations.

Electronic structure of oxygen-free 38K superconductor Ba1-xKxFe2As2 in comparison with BaFe2As2 from first principles