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 β 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.