Investigation on electronic and magnetic properties of Co and Mn in ZnO with different doping types

The magnetic moments of five different doping configurations of Co, Mn, and Co-Mn codoped ZnO were investigated by using first-principles based on density functional theory (DFT), respectively. The total energy, electronic structure, density of state (DOS), partial density of states (PDOS), spatial spin density distribution and Curie temperature of doping ZnO were also studied and analyzed. The energy calculation results show that Co doped ZnO performance ferromagnetism and antiferromagnetism, Mn doped ZnO exhibits only antiferromagnetism, and the Curie temperature of both Mn and Co doping cannot reach the room temperature, but Co-Mn codoping can obtain a high Curie temperature and better ferromagnetism. The electronic structures illustrate that compact structures show better room temperature ferromagnetism. The DOS and PDOS illustrate the magnetic moment is mainly consisted of exchange interaction between Co and Mn, and there are a little exchange interaction between Mn and O atoms. It can be inferred that Co-Mn codoping is a better dopant than Co and Mn in the field of room temperature ferromagnetic materials.