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

Magnetic and electronic properties of S- and N-doped CrO2 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 CrO2-xSx (CrO2-xNx) (x=0.5, 1 and 1.5) all increase (decrease), While these compounds remain the tetragonal structure. CrO1.5S0.5, Cr1.5N0.5 and CrON compounds remain the halfmetallicity, 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 CrO2 compound is small except for x=1. (C) 2015 Elsevier B.V. All rights reserved.