Abstract
We present ab initio full-potential density functional calculations of the electronic structure of ${\mathrm{Ti}}_{0.0625}{\mathrm{Zn}}_{0.9375}\mathrm{O}$. We show that it is likely for Ti to order ferromagnetically in $\mathrm{ZnO}$, forming a dilute magnetic semiconductor, in agreement with experiment. The ferromagnetic ordering occurs despite Ti being nonmagnetic in its natural phase. ${\mathrm{Ti}}_{0.0625}{\mathrm{Zn}}_{0.9375}\mathrm{O}$ is shown to possess a magnetic moment of $0.63{\ensuremath{\mu}}_{B}$ per supercell, with a spin-polarized impurity band at the bottom of the $\mathrm{ZnO}$ conduction band and the Fermi level lying within the former band. The impurity band is found to primarily arise from the hybridization of the Ti $3d$ level with O $2p$ states.
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