Magnetic and electric properties of transition-metal doped wurtzite CdSe from first-principles calculations

@inproceedings{Jun2010MagneticAE,
  title={Magnetic and electric properties of transition-metal doped wurtzite CdSe from first-principles calculations},
  author={Liu Chang Jun and Chujin Li and Liu Yu and Dong Hui-ning and Zheng Rui-lun},
  year={2010}
}
The geometrical structures of Cd0.75TM0.25Se (TM = Ti, V, Cr and Mn) are optimized, and then their electric and magnetic properties are investigated by performing first-principles calculations within the generalized gradient approximation for the exchange-correlation function based on density functional theory. Cd0.75TM0.25Se (TM = Ti and V) are found to have high spin-polarization near 100% at the Fermi level. Cd0.75TM0.25Se (TM = Cr and Mn) are half-metallic ferromagnets whose spin… CONTINUE READING