First principles study of structural, magnetic and electronic properties of C doped monoclinic ZrO2
Abstract Using the first principle projector augmented wave potential within the generalized gradient approximation as well as taking into account the on site Coulomb repulsive interaction, the structure, magnetic and electronic properties of N doped monoclinic ZrO 2 have been studied. For N doping in different oxygen sites, the lattice constants a b c and monoclinic b angle are almost equal. The N doped m ZrO 2 is a ferromagnetic half metallic material. The total magnetic moment is mostly contributed by the N atom. Spin splitting occurs between the partial DOS of the up spin and down spin channels for N 2s and 2p states, as well as the hybridization appears between N 2p and O 2p states. The strong ionic bonding character in N doped m ZrO 2 is revealed in the substantial charges transfer from Zr atoms to N and O atoms.