Structural, electronic, magnetic and optical properties of Zn1-xNixO from first-principles

The spin-polarized band structures of the Zn1-xNixΟ with (a) x=0.00, (b) x=0.25, (c) x=0.50, (d) x=0.75 and (e) x=1.00. The upper and lower panels represent the spin-up and spin-down channels, respectively. Although pristine ZnO is a nonmagnetic semiconductor with a direct band gap of 1.43 eV, due to one Ni+2 ion having two less valence electrons than one Zn2+ ion, the Zn1-xNixΟ (x=0.25, 0.50, 0.75, 1.00) are complete HM with 100% spin polarization and thus usable in the spintronic devices.454