First-principles study of electronic structure and ferromagnetism in Ti-doped ZnO Original Research Article

We perform first-principles spin polarized calculations of the electronic structure of Ti-doped in ZnO. Ferromagnetism in Ti-doped ZnO is identified, which is in agreement with recent experimental and calculated results. A net magnetic moment of 0.715μB0.715μB is found per Ti. At a Ti concentration of 12.5%, total energy calculations show that the ferromagnetic state is 68 meV lower than the antiferromagnetic state. The electronic states near Fermi energy are dominated by strong hybridization between O 2p and Ti 3d, which is just the origin of impurity band in Ti-doped ZnO and also implies that the Ti–O bond is quite covalent instead of purely ionic. Since there is no magnetic element in this compound, Ti-doped ZnO appears to be an unambiguous dilute magnetic semiconductor.