ThFeAsN in Relation to Other Iron-Based Superconductors

Abstract: The electronic structure, magnetic and structural properties of the superconductor ThFeAsN are discussed in relation to the Fe-pnictide and Fe-chalcogenide superconductors based on results of first principles calculations. The electronic structure is that of a high density of states semimetal. It shows approximately nested hole and electron Fermi surfaces of Fe $d$ character involving the $xz,yz$ and $xy$ orbitals. There is a strong tendency towards magnetism at the GGA level, and this magnetism is important for describing the Fe-As bonding, but greatly overestimates the magnetic ordering. The lowest energy magnetic state at the GGA level is the stripe order, and this particular order couples strongly to electrons near $E_F$. ThFeAsN is therefore strongly similar to the Fe-pnictide family of superconductors, although it is a particularly anisotropic member.