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Effect of different Mn doping and point vacancy ratios on the magnetic properties of ZnO

The magnetic source of Mn doping and Zn vacancy coexisting in ZnO is controversial. To solve this problem, this work used the generalized gradient approximation first-principles plane-wave ultrasoft pseudo potential + U method based on density functional theory to calculate the effect of different Mn doping to point vacancy ratios on the magnetic properties of ZnO. The formation energy of ZnO with different Mn-substituted Zn (MnZn) to oxygen/zinc vacancy (VO/VZn) ratios can be smaller and more stable in zinc (Zn)-rich conditions than in oxygen (O)-rich conditions. The ZnO system exhibits p-type half-metallic ferromagnetism when the MnZn to VZn ratio is 2:1 or 2:2. When the Mn doping amount is constant, the Zn vacancies increase and the total magnetic moment of the doped system decreases. For the ZnO system in which Mn doping and oxygen vacancies coexist, when the amount of oxygen vacancies is constant, with Mn doping increase, the magnetic moment becomes larger. Both Zn22Mn2O22 and Zn20Mn2O24 can achieve ferromagnetic characteristics above room temperature.