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 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.
- Publication:
-
Journal of Magnetism and Magnetic Materials
- Pub Date:
- May 2016
- DOI:
- 10.1016/j.jmmm.2015.12.071
- Bibcode:
- 2016JMMM..405..253X
- Keywords:
-
- CrO<SUB>2</SUB>;
- Half-metallic;
- Magnetic properties;
- First-principle