Electronic structure of oxygen-free 38K superconductor Ba1-xKxFe2As2 in comparison with BaF.pdfVIP

Electronic structure of oxygen-free 38K superconductor Ba K Fe As in comparison with BaFe As from first 1-x x 2 2 2 2 principles I.R. Shein,* A.L. Ivanovskii Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, Ekaterinburg GSP-145, 620041, Russia (Dated 04 June 2008) Based on first-principles FLAPW-GGA calculation, we have investigated electronic structure of newly discovered oxygen-free 38K superconductor Ba K Fe As in 1-x x 2 2 comparison with parent phase - tetragonal ternary iron arsenide BaFe As . The density 2 2 of states, magnetic properties, near-Fermi bands compositions, together with Sommerfeld coefficients γ and molar Pauli paramagnetic susceptibility χ are evaluated. The results allow us to classify these systems as quasi-two-dimensional ionic metals, where the conduction is strongly anisotropic, only happening on the (Fe-As) layers. According to our calculations, at the hole doping of BaFe As the density of states at the 2 2 Fermi level grows, and this can be a possible factor of occurrence of superconductivity for Ba K Fe As . On the other hand, Ba K Fe As lays at the border of magnetic 1-x x 2 2 1-x x 2 2 instability and the pairing interac