Enhanced ferromagnetism in Zn0.5 (Co)0.5 O alloy: DFT calculations


In this work, we studied the structure and magnetic properties of Zn0.5(Co)0.5O alloy via spin-polarized density functional theory DFT. We utilized a 1 x 1 ZnO hexagonal wurtzite unit cell in a 4-atom bilayer configuration, with one Zn atom replaced by a Co atom. We found that the original lattice parameters of ZnO did not change appreciably upon Co alloying, and thus the structure remains robust. Similarly, minimal charge redistribution between the metals and oxygen is observed. Lastly, our calculations showed that the net magnetization of ZnO upon Co alloying is enhance significantly, much larger than that via doping. The results suggest that Zn0.5(Co)0.5O as a ferromagnetic material is a potential candidate for advanced spintronic applications.