Structural and Magnetic Ordering Behaviour of (Co, Ni, and Al) Doped ZnO Diluted Magnetic Semiconductor

The stabilities of the doped configurations and the ferromagnetic ordering behaviours in ZnO system are studied systematically by calculating the total energies of the ferromagnetic and antiferromagnetic state based on density function theory. The doping atoms tend to align closely each other to hold the most stable configuration. The weak ferromagnetic properties only exists in the case when the doping Co atoms is a little far from each other. While in the doping system Zn₁₄Ni₂O₁₆, the structural ordering behavior is the same as in Zn₁₄Co₂O₁₆ system, but the ferromagnetic state is always favorable in all the configurations. When introducing electrons by Al³⁺ in the (Co, Al) co-doping Zn₁₃Co₂Al₁O₁₆ materials, the ferromagnetic ordering behavior can be enhanced, and the closer between Al atom and Co-pair, the more significant of ferromagnetic state.