Electronic structure and Fermi surface of iron-based superconductors R2Fe3Si5 (R = Lu;Y;Sc) from first principles

Abstract

Electronic structures of three superconducting rare-earth iron silicides (Lu;Y;Sc)2Fe3Si5 and non-superconducting Lu2Ru3Si5, adopting a tetragonal crystal structure (P4/mnc), have been calculated employing the full-potential local-orbital method within the density functional theory. The investigations were focused particularly on the band structures and Fermi surfaces, existing in four bands and containing rather three-dimensional electronlike and holelike sheets. They support an idea of unconventional multi-band superconductivity in these ternaries, proposed earlier by other authors for Lu2Fe3Si5, based on heat-capacity, resistivity, electromagnetic and muon spin rotation measurements. Finally, a discussion on differences in the electronic structures between the investigated here and other common families of iron-based superconductors is carried out.