Electronic structure and phonon-mediated superconductivity in ScIrP compound: First-principles calculations

Abstract

In this work, we study the electronic structure, lattice dynamics, and the electron-phonon interaction of the ScIrP compound using a first-principles method. The band structure has a complex three-dimensional structure with a hole pocket centered at the Γ point; the inclusion of spin-orbit coupling (SOC) removes the degeneracies of some bands near the Fermi level. The SOC also has a considerable effect on the phonon property of this material; it decreases the energy of some phonon modes and increases the strength of the dominant peaks of the Eliashberg spectral function. Thus it enhances the electron-phonon coupling constant as well as the superconductivity transition temperature Tc. The averaged logarithmic phonon frequency is estimated to be 161.619 K, and the electron-phonon coupling constant is 0.596. Setting the Coulomb pseudopotential μ*=0.10, the obtained Tc from McMillan's equation with SOC is ∼3.6 K, in good agreement with the experimentally measured Tc=3.4 K. This result demonstrates that the superconductivity in ScIrP should originate in the phonon-mediated electron-electron interaction with s-wave pairing symmetry.

Source-reported materials — not catalogue approval

Similar papers