Electronic structure and superconductivity of rare-earth pnictides

Abstract In this work, we have studied the electronic structure of iron-based superconductors LnFePO (Ln = =La, Pr, Nd, Sm and Gd) and their non-superconducting analogue CeFePO using a first principles method through the band structure calculations. Fe 3d electronic bands are at the origin of the fascinating electronic properties of these materials. The height of the pnictogen hPn and the bond angle Fe-Pn-Fe have been calculated and discussed. We have shown that the behavior of Fe-dz2 and Fe-dxy orbitals under the effect of the rare earth element variation is responsible for the increase of the critical temperature in these systems.