Effects of S and N doping on the structural, magnetic and electronic properties of rutile CrO2

Abstract Magnetic and electronic properties of S- and N-doped CrO 2 are studied by using the first-principle projector augmented wave potential within the generalized gradient approximation. The optimized lattice constants for CrO 2 agree well with the previous work. With increasing S doping (N doping), the lattice constants of CrO 2− x S x (CrO 2− x N x ) ( x =0.5, 1 and 1.5) all increase (decrease), While these compounds remain the tetragonal structure. CrO 1.5 S 0.5 , CrO 1.5 N 0.5 and CrON compounds remain the half-metallicity, while the band gap is determined by different factors. It is also found that the change of the total magnetic moment with equivalent atom S doping in CrO 2 compound is small except for x =1.