First-principles study of Ca–Fe–Pt–As-type iron-based superconductors

We investigate electronic states and phonon structure of recently discovered iron-based superconductor (CaFeAs)10Pt4As8 by first-principles calculations. Though Pt electrons affect the band structure and density of states around the Fermi energy, the Fermi surface produced by Fe d-electrons is similar to those of the usual iron-based superconductors. Phonon density of states formed by Fe-atom vibrations is also consistent with those of usual ones. Thus, we expect that this material has the same superconducting mechanism as other iron-based superconductors.

► First-principles calculations for Ca–Fe–Pt–As-type iron-based superconductors. ► Band structure, DOS, Fermi surface and phonon DOS are evaluated. ► The Fermi surface is similar to other iron SC except for Pt cylinder. ► Phonon structure is also similar to those of the usual ones.