First principles study of structural, magnetic and electronic properties of C-doped monoclinic ZrO2

• Lattice constants a, b, c and monoclinic angle β of C-doped m-ZrO2 change slightly.
• For C atom substituting O atom, the half-metallicity is obtained.
• Spin orbital coupling between C-s and Zr-d, C-p and Zr-d, C-p and O-p are found.

Structural, magnetic and electronic properties of C-doped monoclinic ZrO2 have been studied by using the first principles projector augmented wave potential within the generalized gradient approximation as well as taking into account on site Coulomb repulsive interaction. The optimized structures show the lattice constants a, b, c and monoclinic angle β of C-doped monoclinic ZrO2 change slightly. While the lattice constants a, b, c and monoclinic angle β of C1-doped monoclinic ZrO2 are smaller than that of C2-doped monoclinic ZrO2. The total magnetic moment of C-doped monoclinic ZrO2 is mainly contributed by the atomic magnetic moment of C atom. For C atom substituting O atom, the systems are found to be half-metallic material and usable in magnetoelectronic and spintronic devices.