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

Abstract

Based on first-principles FLAPW-GGA calculation, we have investigated electronic structure of newly discovered oxygen-free 38K superconductor Ba1-xKxFe2As2 in comparison with parent phase - tetragonal ternary iron arsenide BaFe2As2. The density of states, magnetic properties, near-Fermi bands compositions, together with Sommerfeld coefficients and molar Pauli paramagnetic susceptibility 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 BaFe2As2 the density of states at the Fermi level grows, and this can be a possible factor of occurrence of superconductivity for Ba1-xKxFe2As2. On the other hand, Ba1-xKxFe2As2 lays at the border of magnetic instability and the pairing interactions might involve magnetic or orbital fluctuations.

11 pages, 2 figures

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Cited by in corpus (6)

• High - Temperature Superconductivity in Iron Based Layered Compounds
• Electronic Structure of Fe-Based Superconductors
• Electronic structure of BaCu${}_2$As${}_2$ and SrCu${}_2$As${}_2$: sp-band metals
• Effect of 3d-doping on the electronic structure of BaFe2As2
• The magnetic moment enigma in Fe-based high temperature superconductors
• LDA'+DMFT Investigation of Electronic Structure of K{1-x}Fe{2-y}Se2 Superconductor