Structural, electronic, and dynamical properties of the tetragonal and collapsed tetragonal phases of KFe2As2

Abstract

Compounds with a tetragonal ThCr$_{2}$Si$_{2}$-type structure are characterized by the possibility of the isostructural phase transition from the tetragonal phase to the collapsed tetragonal phase induced by the external pressure. An example of a compound with such a phase transition is KFe$_{2}$As$_{2}$, which belongs to the family of the iron-based superconductors. In this paper, we investigate the effects of the phase transition on the structural, electronic, and dynamical properties of this compound. Performing the ab initio calculations, we reproduce the dependence of the lattice constants on pressure and analyze the changes of the inter-atomic distances in the tetragonal and collapsed tetragonal phases. Using the tight binding model with maximally localized Wannier orbitals, we calculate and discuss the influence of pressure on the electronic band structure as well as on the shape of the Fermi surface. We found a precursor of the phase transition in the form of enhancement of overlapping between two Wannier orbitals of As atoms. In order to better understand the superconducting properties of KFe$_{2}$As$_{2}$, we study the orbital-projected Cooper pairs susceptibility as a function of pressure. We found a decrease of susceptibility with the increasing pressure in a good qualitative agreement with experimental observation. The structural transition also influences the phonon spectrum of KFe$_{2}$As$_{2}$, which exhibits pronounced changes induced by pressure. Some phonon modes related with the vibrations of Fe and As atoms show an anomalous, nonmonotonic dependence on pressure close to the phase transition.