Calculations of impurity doping effects in CrO/sub 2/

The effects of impurity doping in CrO/sub 2/ have been calculated based on the Cr/sub 9/O/sub 40/ cluster using the method of DV-X /spl alpha/ molecular orbital calculation. Elements (Mo, W) belonging to the same family as Cr and the ones (Zr, Ru, Sn) whose dioxides have the same crystalline structure as the rutile were selected for impurity doping. The calculated results show the large enhancements of the magnetic moment and the Curie temperature by the doping of Zr and Ru, respectively.