First-principle calculation of spin polarization in Cu3N2

Abstract We have studied intercalation of nitrogen atom into the cubic Cu 3 N structure by performing accurate total energy calculations in the framework of density functional theory by using the full-potential linearized augmented plane wave method. The spin polarized Perdew–Burke–Ernzerhof (PBE) and modified Becke–Johnson (mBJ) parameterizations of the generalized gradient approximation were employed to obtain the structural and electronic properties of Cu 3 N and Cu 3 N 2 structures. It is found that nitrogen intercalation into Cu 3 N is an endothermic process which significantly influences the structural, electronic, and magnetic properties of the system. This process, within PBE, gives rise to a nearly half metallic behavior, while mBJ favors semiconductor ferromagnetism in the intercalated Cu 3 N 2 system. The 2p orbital of the intercalated nitrogen atom shows significant contribution to the spin polarization of the system.