First Principle Calculation of Anti-Ferromagnetic Characteristics of Zn0.875Co0.125O

A variety of different magnetic structure models of cobalt doped zinc oxide have been calculated by density functional theory (DFT) of first-principle method. Crystal structure parameters and the total energy of the models are obtained through the computational simulation. Through contrasting and analyzing the total energy of each of the structure models, it is found that the cobalt doped zinc oxide crystal material with anti-ferromagnetic state is more stable than the one with ferromagnetic state. The electronic structure of the models with anti-ferromagnetic is investigated and the results show that the cobalt 3d electrons have a great impact on the characteristics of the electronic structure of the zinc oxide.