First-principles study on electronic and magnetic properties of (Mn,Fe)-codoped ZnO

First-principle calculations have been performed to investigate the electronic and magnetic properties of (Mn,Fe)-codoped ZnO within the generalized gradient approximation (GGA) and GGA+U schemes. The formation energy of five different configurations is investigated and the ground state is demonstrated to be ferromagnetic ordering. By applying the U correction, the band gap energy of pure ZnO is close to the experimental values, while the ferromagnetic ordering of the ground state remains unchanged. The ferromagnetic stabilization is mediated by double exchange mechanism. In addition, defects corresponding to Zn-vacancy and O-vacancy cannot enhance the ferromagnetism obviously. These results indicate that (Mn,Fe)-codoped ZnO are promising magneto-electronic and spintronic materials.