Magnetic properties in (Mn,Fe)-codoped ZnO nanowire

• The stable structure prefers that Mn/Fe form nearest neighbors on the outer surface.
• The fierce p–d hybridization is responsible for ferromagnetic (FM) coupling.
• Mn/Fe codoped ZnO nanowire is a promising FM semiconductor material.

Using the first-principles density functional theory, we have studied the electronic structures and magnetic properties of Mn/Fe codoped ZnO nanowires systematically. The calculated results of formation energy indicate that the configuration of the lowest energy where Mn and Fe atoms form nearest neighbors on the outer cylindrical surface layer along the [0001] direction, will be determined. The magnetic coupling of 8 types of Mn/Fe codoped ZnO nanowires was investigated and ferromagnetic state was found in certain configurations. The mechanism is from the fierce hybridization between 3d of Mn and Fe with O 2p near the Fermi level. The relative energy difference for configuration VIII is 0.221 eV, which indicates that room temperature ferromagnetism could be obtained in such a system and Mn/Fe codoped ZnO nanowires are a promising nanoscale spintronic material.