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VOLUME 88 (2008) | ISSUE 2 | PAGE 115
Electronic structure of new oxygen-free 38 K superconductor Ba1-xKxFe2As2 in comparison with BaFe2As2 from first principles
PACS: 71.15.Mb, 71.18.+y, 74.25.Jb
Abstract
Based on first-principles FLAPW-GGA calculations, we have investigated the electronic structure of the newly discovered oxygen-free 38 K superconductor Ba1-xKxFe2As2 in comparison with a parent phase - the tetragonal ternary iron arsenide BaFe2As2. The density of states, magnetic properties, near-Fermi bands compositions, together with Sommerfeld coefficients γ  and molar Pauli paramagnetic susceptibility χ  have been evaluated. The results obtained allow us to classify these systems as quasi-two-dimensional ionic metals, where conduction is strongly anisotropic, happening only in the (Fe-As) layers. According to our calculations, in the case of hole doping of BaFe2As2, the density of states at the Fermi level grows, which, possibly, may be a factor promoting the occurrence of superconductivity for Ba1-xKxFe2As2. On the other hand, Ba1-xKxFe2As2 lies at the border of magnetic instability and pairing interactions might involve magnetic or orbital fluctuations.