Electronic structure and magnetism of transition metal doped Zn12O12 clusters: Role of defects

@inproceedings{Ganguli2010ElectronicSA,
  title={Electronic structure and magnetism of transition metal doped Zn12O12 clusters: Role of defects},
  author={Nirmal Ganguli and Indra Dasgupta and Biplab Sanyal},
  year={2010}
}
We present a comprehensive study of the energetics and magnetic properties of ZnO clusters doped with 3d transition metals (TM) using ab initio density functional calculations in the framework of generalized gradient approximation + Hubbard U (GGA+U) method. Our results within GGA+U for all 3d dopants except Ti indicate that antiferromagnetic interaction dominates in a neutral, defect-free cluster. Formation energies are calculated to identify the stable defects in the ZnO cluster. We have… CONTINUE READING