First-principles study on the origin of ferromagnetism in n-type Cu-doped ZnO

Based on the density functional calculations with the GGA+U correction, we elucidate the origin of the experimentally reported ferromagnetism in n-type Cu-doped ZnO. Pure Cu-doped ZnO shows the unoccupied 3d states in the gap introduced by Cu, resulting in the insulating ground state and weak magnetic exchange interactions, in contrast to the half-metallic ground state and high ferromagnetic stability predicted by the calculations without U correction. However, the electron traps induced by Cu in n-type Cu-doped ZnO may lead to the partial occupancy of the Cu gap states, which stabilize the ferromagnetic ordering between two Cu atoms.

► Revealed the origin of the experimental ferromagnetism arising in n-type Cu-doped ZnO. ► Found that ZnO doped by Cu shows the unoccupied 3d states in the gap introduced by Cu. ► Recognized electron traps induced by Cu atoms, which stabilizes the ferromagnetic ordering.