Abstract
We carry out first principles spin polarized calculations in order to study the electronic structure and magnetism of Ni 0.0625 Zn 0.9375 O compound using density functional theory (DFT) within a plane-wave ultrasoft pseudopotential scheme. The electronic properties of Ni x Zn 1 - x O at a concentration of 6.25% are analyzed using a 2 × 2 × 2 wurtzite ZnO supercell. We optimize the lattice constants of ZnO pure and Ni 0.0625 Zn 0.9375 O . We observe that if one Zn atom is substituted by one Ni atom in the wurtzite ZnO supercell, the lattice parameters decrease slightly some thousandths of angstrom. We also find a stable ferromagnetic state in Ni doped ZnO with a total magnetization of 2.04 μ B per supercell. Using the optimized lattice parameters, we have calculated the band structure and density of states of Ni 0.0625 Zn 0.9375 O .
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