Electronic structure and magnetic coupling properties of EuFe2P2: First-principles calculations

We have investigated the electronic structure and magnetic properties of EuFe2P2 using first-principles density functional theory within the generalized gradient approximation (GGA)+U schemes. Our calculated ground state magnetic configurations of EuFe2P2 is ferromagnetic which Eu2+Eu2+ spins order along c axis. We argue that this kind of magnetic structure of Eu is determined by the indirect RKKY interactions between Eu and direct coupling interaction between Eu 4f with Fe 3d state by our spin-polarized density of states calculations. From the charge density and the Laplace charge density of EuFe2P2, we believe that the magnetic moment of Fe is determined by not only Fe–P coupling interactions but also Fe–Fe directly exchange interactions.