Ferromagnetic half-metallic characteristic in bulk Ni0.5M0.5O (M=Cu, Zn and Cd): A GGA+U study

Ferromagnetic half metallicity with a high spin polarization of 100% was predicted in the bulk Ni0.5Cu0.5O using density-functional theory method. The band gap of majority spin is 3.45 eV for Ni0.5Cu0.5O. The density of states of minority spin at the Fermi level are mainly from Cu 3d and O 2p in the Ni0.5Cu0.5O. The magnetic moments are from Ni 3d states. Ni0.5Zn0.5O and Ni0.5Cd0.5O systems are ferromagnetic insulators, but the magnetic moment of Ni2+ ions is enhanced by the Zn and Cd incorporation. Therefore, Ni0.5Cu0.5O is the potential candidate for spintronics devices because of the predicted high spin polarization.

► Ferromagnetic half metallicity was predicted in Ni0.5Cu0.5O.
► The band gap of majority spin is 3.45 eV for Ni0.5Cu0.5O.
► The DOS of minority spin at Fermi level are mainly from Cu 3d and O 2p in Ni0.5Cu0.5O.
► Ni0.5Zn0.5O and Ni0.5Cd0.5O systems are ferromagnetic insulators.