Electronic properties of novel 6K superconductor LiFeP

Abstract

Very recently, the new 6K superconductor (SC) LiFeP, the first arsenic-free analogue of the family of the so-called "111" FeAs SCs, was discovered. Here, based on first-principle FLAPW-GGA calculations, the band structure, density of states, Fermi surface topology, electron density distribution and effective atomic charges for the new SC LiFeP are investigated and discussed in comparison with isostructural and isoelectronic LiFeAs.