Effects of copper and oxygen vacancies on the ferromagnetism of Mn- and Co-doped Cu2O

Abstract The ferromagnetic properties of Mn- and Co-doped Cu 2 O with copper and oxygen vacancies ( V Cu and V O ) are studied by first-principles calculations. The results indicate that Mn-doped Cu 2 O has an antiferromagnetic state in the near configuration, while it has a ferromagnetic state for the far configuration. On the contrary, Co-doped Cu 2 O possess a ferromagnetic state regardless of the distance between the two Co atoms. The observed ferromagnetism can be attributed to the 90° ferromagnetic super-exchange mechanism. The presence of V O can enhance the ferromagnetism, whereas V Cu depresses it.