Electronic structure of iron-pnictide EuFe2M2 (M = As, P) compounds: A comparative ab initio study

We present a density-functional theory study of electronic structure of iron-pnictide EuFe2M2 (M = As, P) compounds. We investigate the structural, magnetic phase stability, and electronic properties of these materials. With respect to the total energy, anti-ferromagnetic order [Eu: AFM_A-type, Fe: AFM_stripe-type] is found to be more stable than the other configurations for EuFe2As2, while EuFe2P2 adopts the ferromagnetic alignment [Eu: FM order, Fe: NM], which is in agreement with the experiment. The bonding nature, magnetism and superconductivity of these compounds are analyzed via the density of states DOS, the band structure as well as the Fermi surface. Electronic-structure calculations, performed within LDA + U approximation, indicate that an orbital resolved analysis of the density of state reveals significant contributions from all 3d-Fe orbitals and through the analysis of the Fermi surface, EuFe2P2 can be a potential parent compound for high Tc superconductor.