The effects of impurity doping in CrO2 have been calculated based on the Cr9O40 cluster using the method of DV-X α 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.
- Band calculation
- Curie temperature
- Half metal
- Impurity doping
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Electrical and Electronic Engineering