Abstract
KFe2As2 is one of the representatives of iron-based superconductors. Many interesting features distinguish this compound from other iron-based superconductors, e.g., a realization of the Pauli limit or an occurrence of the superconducting gap with nodal lines. Moreover, with increasing pressure, the isostructural phase transition from the tetragonal to collapsed tetragonal phase is experimentally observed. We discuss the structural, electronic, and superconducting properties of the KFe2As2 under pressure using the ab initio density functional theory (DFT) methods. We analyze the untypical properties of this superconductor considering, among others, the Fermi surfaces or the dependence of the anion height from the iron layer on the superconducting critical temperature.
Highlights
High-temperature superconductivity in iron-based materials was first observed in 2008 [1]
The optimization of the crystal structure was repeated for several hydrostatic pressures and the obtained results are presented in Fig. 1b and c
We discuss the untypical properties of KFe2As2 according to the results obtained from the ab initio density functional theory (DFT) calculations
Summary
High-temperature superconductivity in iron-based materials was first observed in 2008 [1]. This discovery opened a period of intensive experimental studies of this class of compounds [2,3,4]. We discuss the effect of the pressure on the superconducting phase of K122 We present it in the context of electronic properties obtained by the ab initio density functional theory (DFT) method.
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