Theoretical investigation of the magnetic ordering and the superconducting state in rare earth iron pnictides

Abstract

The superconductivity and magnetic phenomena of the rare earth iron pnictides R FePO (R = La , Sm ) are analyzed using ab initio density functional theory in the local density approximation (LDA) with the on-site Hubbard U eff parameter (LDA + U). The results of the magnetic properties, band structures and Fermi surfaces of the recently synthesized tetragonal layered iron pnictides superconductor SmFePO are presented in comparison with the superconductor LaFePO . The anti-ferromagnetic state [ Sm : AFM, Fe AFM_stripe] is found to be the most stable than the other possible phases, which is in agreement with experiment. The effect of the Hubbard correction is investigated and is found to be a necessary requirement for the accurate description of both the electronic structure and the Fermi surfaces.