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

• With increasing S (N)-doped, the lattice constants of CrO2−xSx (CrO2−xNx) (x=0.5, 1 and 1.5) all increase (decrease).
• The possibilities of spontaneous formation for all compounds occur except for CrO1.5S0.5.
• CrO1.5S0.5, CrO1.5N0.5 and CrON compounds remain the half-metallicity.
• With N doping, the total magnetic moment decreases obviously.

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 CrO2 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, CrO1.5N0.5 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 CrO2 compound is small except for x=1.